![CAS 209111-67-1 5,12-Dibromo-2,9-dioctylanthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetraone molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/209111-67-1.png)
CAS RN: 209111-67-1
5,12-Dibromo-2,9-dioctylanthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetraone
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LIND899871
209111-67-1 / 11,22-dibromo-7,18-dioctyl-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
Basic Information
CAS
209111-67-1
Multi CAS
No
Molecular Formula
C40H40Br2N2O4
Molecular Weight
772.600000
Exact Mass
772.133430
SMILES
CCCCCCCCN1C(=O)C2=C3C(=CC(=C4C3=C(C=C2)C5=C(C=C6C7=C(C=CC4=C57)C(=O)N(C6=O)CCCCCCCC)Br)Br)C1=O
InChI
InChI=1S/C40H40Br2N2O4/c1-3-5-7-9-11-13-19-43-37(45)25-17-15-23-34-30(42)22-28-32-26(38(46)44(40(28)48)20-14-12-10-8-6-4-2)18-16-24(36(32)34)33-29(41)21-27(39(43)47)31(25)35(23)33/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKey
JFVLXCZVJSJPFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
20
Fraction Csp3
0.4
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
200.54
TPSA
74.76
LogP / Solubility
WLOGP
11.18
MLOGP
9.9
XLogP3
11.9
Consensus LogP
10.99
Log S (ESOL)
-11.05
Class (ESOL)
Insoluble
Log S (Ali)
-13.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.64
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)
0.5
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
6
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