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CAS 1100243-35-3 4,9-DibroMo-2,7-bis(2-octyldodecyl)benzo[lMn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone molecular structure lightbox
CAS RN: 1100243-35-3

4,9-DibroMo-2,7-bis(2-octyldodecyl)benzo[lMn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

Product Availability

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10 package records10 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251015 100mg In stock Inquiry
Batchno.20260118 1g In stock Inquiry
Batchno.20260330 25mg In stock Inquiry
Batchno.20260117 500mg In stock Inquiry
Batchno.20250814 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250529 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250715 1g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260630 250mg In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20260116 25mg / 100mg / 500mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
Batchno.20260602 5g In stock Shanghai Inquiry
  • Product code: SSC-011288
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1100243-35-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1100243-35-3 / 2,9-dibromo-6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

4,9-Dibromo-2,7-bis(2-octyldodecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone | 4,9-Dibromo-2,7-bis(2-octyldodecyl)benzo(lmn)(3,8)phenanthroline-1,3,6,8(2H,7H)-tetraone | RefChem:508409

Standard CAS: 1100243-35-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1100243-35-3
Multi CAS
No
Molecular Formula
C54H84Br2N2O4
Molecular Weight
985.100000
Exact Mass
984.477730
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CC(CCCCCCCC)CCCCCCCCCC)Br)C1=O)Br
InChI
InChI=1S/C54H84Br2N2O4/c1-5-9-13-17-21-23-27-31-35-41(33-29-25-19-15-11-7-3)39-57-51(59)43-37-46(56)50-48-44(38-45(55)49(47(43)48)53(57)61)52(60)58(54(50)62)40-42(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-38,41-42H,5-36,39-40H2,1-4H3
InChIKey
NWRUYRQLNMLUMB-UHFFFAOYSA-N
Synonyms
4,9-Dibromo-2,7-bis(2-octyldodecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 4,9-Dibromo-2,7-bis(2-octyldodecyl)benzo(lmn)(3,8)phenanthroline-1,3,6,8(2H,7H)-tetraone RefChem:508409 891-408-5 4,9-Dibromo-2,7-bis(2-octyldodecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
10
Fraction Csp3
0.74
Rotatable bonds
36
H-bond acceptors
4
Molar refractivity
267.5
TPSA
74.76

LogP / Solubility

WLOGP
17.35
MLOGP
15.36
XLogP3
21.8
Consensus LogP
18.17
Log S (ESOL)
-14.62
Class (ESOL)
Insoluble
Log S (Ali)
-20.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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