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CAS 1100243-37-5 PDI2OD-Br2 molecular structure lightbox
CAS RN: 1100243-37-5

PDI2OD-Br2

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250116 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-011289
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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: 0.25g
  • 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 1100243-37-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1100243-37-5 / 11,22-dibromo-7,18-bis(2-octyldodecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

PDI2OD-Br2 | 5,12-Dibromo-2,9-bis(2-octyldodecyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | MFCD30607293

Standard CAS: 1100243-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1100243-37-5
Multi CAS
No
Molecular Formula
C64H88Br2N2O4
Molecular Weight
1109.200000
Exact Mass
1108.509040
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C3C(=CC(=C4C3=C(C=C2)C5=C(C=C6C7=C(C=CC4=C57)C(=O)N(C6=O)CC(CCCCCCCC)CCCCCCCCCC)Br)Br)C1=O
InChI
InChI=1S/C64H88Br2N2O4/c1-5-9-13-17-21-23-27-31-35-45(33-29-25-19-15-11-7-3)43-67-61(69)49-39-37-47-58-54(66)42-52-56-50(40-38-48(60(56)58)57-53(65)41-51(63(67)71)55(49)59(47)57)62(70)68(64(52)72)44-46(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-42,45-46H,5-36,43-44H2,1-4H3
InChIKey
CAWJSQISCCZZBE-UHFFFAOYSA-N
Synonyms
PDI2OD-Br2 5,12-Dibromo-2,9-bis(2-octyldodecyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone MFCD30607293 11,22-dibromo-7,18-bis(2-octyldodecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone C64H88Br2N2O4

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
20
Fraction Csp3
0.62
Rotatable bonds
36
H-bond acceptors
4
Molar refractivity
311.21
TPSA
74.76

LogP / Solubility

WLOGP
20.25
MLOGP
17.93
XLogP3
24.3
Consensus LogP
20.83
Log S (ESOL)
-17.3
Class (ESOL)
Insoluble
Log S (Ali)
-23.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28
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)
4.89

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
7

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