CAS RN: 1334295-79-2
6,6′-Dibromo-1,1′-di(n-octyl)isoindigo
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
- Product code: ICTD5742
- Purity/Analytical Methods: >98.0%(HPLC)(N)
1334295-79-2 / (3E)-6-bromo-3-(6-bromo-1-octyl-2-oxoindol-3-ylidene)-1-octylindol-2-one
Basic Information
CAS
1334295-79-2
Multi CAS
No
Molecular Formula
C32H40Br2N2O2
Molecular Weight
644.500000
Exact Mass
644.143600
SMILES
CCCCCCCCN1C2=C(C=CC(=C2)Br)/C(=C\3/C4=C(C=C(C=C4)Br)N(C3=O)CCCCCCCC)/C1=O
InChI
InChI=1S/C32H40Br2N2O2/c1-3-5-7-9-11-13-19-35-27-21-23(33)15-17-25(27)29(31(35)37)30-26-18-16-24(34)22-28(26)36(32(30)38)20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3/b30-29+
InChIKey
MLSKVFFBSGZTFD-QVIHXGFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
166.56
TPSA
40.62
LogP / Solubility
WLOGP
9.54
MLOGP
8.45
XLogP3
10.2
Consensus LogP
9.4
Log S (ESOL)
-9.15
Class (ESOL)
Insoluble
Log S (Ali)
-11.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.44
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)
0.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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