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CAS 1449429-74-6 PDI-C8C12-Br molecular structure lightbox
CAS RN: 1449429-74-6

PDI-C8C12-Br

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251211 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-056321
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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 1449429-74-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1449429-74-6 / 11-bromo-7,18-bis(2-octyldodecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Standard CAS: 1449429-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1449429-74-6
Multi CAS
No
Molecular Formula
C64H89BrN2O4
Molecular Weight
1030.300000
Exact Mass
1028.600570
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=C(C=C7C6=C(C=C5)C(=O)N(C7=O)CC(CCCCCCCC)CCCCCCCCCC)Br)C1=O
InChI
InChI=1S/C64H89BrN2O4/c1-5-9-13-17-21-23-27-31-35-46(33-29-25-19-15-11-7-3)44-66-61(68)51-40-37-48-49-38-41-53-58-54(43-55(65)59(60(49)58)50-39-42-52(62(66)69)57(51)56(48)50)64(71)67(63(53)70)45-47(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-43,46-47H,5-36,44-45H2,1-4H3
InChIKey
FRLSBVMXYLPDJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
71
Aromatic heavy atom count
20
Fraction Csp3
0.62
Rotatable bonds
36
H-bond acceptors
4
Molar refractivity
303.51
TPSA
74.76

LogP / Solubility

WLOGP
19.49
MLOGP
17.25
XLogP3
23.7
Consensus LogP
20.15
Log S (ESOL)
-16.34
Class (ESOL)
Insoluble
Log S (Ali)
-22.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.85
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)
4.83

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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