CAS RN: 1147124-24-0
6,6′-dibromo-1,1′-bis(2-hexyldecyl)isoindole
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1147124-24-0
- Purity/Analytical Methods: >99.0%
1147124-24-0 / (3E)-6-bromo-3-[6-bromo-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one
6,6'-Dibromo-1,1'-bis(2-hexyldecyl)isoindigo | (3E)-6-bromo-3-[6-bromo-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one | MFCD32062900
Basic Information
CAS
1147124-24-0
Multi CAS
Yes
Molecular Formula
C48H72Br2N2O2
Molecular Weight
868.900000
Exact Mass
868.394010
SMILES
CCCCCCCCC(CCCCCC)CN1C2=C(C=CC(=C2)Br)/C(=C\3/C4=C(C=C(C=C4)Br)N(C3=O)CC(CCCCCC)CCCCCCCC)/C1=O
InChI
InChI=1S/C48H72Br2N2O2/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)35-51-43-33-39(49)29-31-41(43)45(47(51)53)46-42-32-30-40(50)34-44(42)52(48(46)54)36-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-34,37-38H,5-28,35-36H2,1-4H3/b46-45+
InChIKey
ASEPOMMRUTXNGO-XVIFHXHVSA-N
Synonyms
6,6'-Dibromo-1,1'-bis(2-hexyldecyl)isoindigo
(3E)-6-bromo-3-[6-bromo-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one
MFCD32062900
SCHEMBL13058806
SCHEMBL29783577
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
28
H-bond acceptors
2
Molar refractivity
240.29
TPSA
40.62
LogP / Solubility
WLOGP
15.49
MLOGP
13.71
XLogP3
18.3
Consensus LogP
15.83
Log S (ESOL)
-13.3
Class (ESOL)
Insoluble
Log S (Ali)
-17.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.52
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)
2.98
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
5.5
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