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CAS 2111948-40-2 IN1654, 1,3-Bis(2-ethylhexyl)-5,7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[1,2-c:4,5-c’]dithiophene-4,8-dione molecular structure lightbox
CAS RN: 2111948-40-2

IN1654, 1,3-Bis(2-ethylhexyl)-5,7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[1,2-c:4,5-c’]dithiophene-4,8-dione

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  • Product code: starshine_CAS2111948-40-2
  • Purity/Analytical Methods: >99.0%
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2111948-40-2 / 5,7-bis(2-ethylhexyl)-1,3-bis(5-trimethylstannylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione

Standard CAS: 2111948-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2111948-40-2
Multi CAS
No
Molecular Formula
C40H56O2S4Sn2
Molecular Weight
934.600000
Exact Mass
934.120120
SMILES
CCCCC(CC)CC1=C2C(=C(S1)CC(CC)CCCC)C(=O)C3=C(SC(=C3C2=O)C4=CC=C(S4)[Sn](C)(C)C)C5=CC=C(S5)[Sn](C)(C)C
InChI
InChI=1S/C34H38O2S4.6CH3.2Sn/c1-5-9-13-21(7-3)19-25-27-28(26(39-25)20-22(8-4)14-10-6-2)32(36)30-29(31(27)35)33(23-15-11-17-37-23)40-34(30)24-16-12-18-38-24;;;;;;;;/h11-12,15-16,21-22H,5-10,13-14,19-20H2,1-4H3;6*1H3;;
InChIKey
ATGMCINJSKIUTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
20
Fraction Csp3
0.55
Rotatable bonds
16
H-bond acceptors
6
Molar refractivity
222.11
TPSA
34.14

LogP / Solubility

WLOGP
12.65
MLOGP
11.22
XLogP3
12.65
Consensus LogP
12.17
Log S (ESOL)
-12.86
Class (ESOL)
Insoluble
Log S (Ali)
-16.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.15
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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