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CAS 2131164-64-0 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2131164-64-0

INDEX NAME NOT YET ASSIGNED

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  • Product code: starshine_CAS2131164-64-0
  • Purity/Analytical Methods: >99.0%
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2131164-64-0 / [4,8-bis[5-(2-butyloctyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 2131164-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2131164-64-0
Multi CAS
No
Molecular Formula
C48H72F2S4Sn2
Molecular Weight
1052.800000
Exact Mass
1052.252300
SMILES
CCCCCCC(CCCC)CC1=C(C=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(S5)CC(CCCC)CCCCCC)F)[Sn](C)(C)C)F
InChI
InChI=1S/C42H54F2S4.6CH3.2Sn/c1-5-9-13-15-19-29(17-11-7-3)25-35-33(43)27-37(47-35)39-31-21-23-46-42(31)40(32-22-24-45-41(32)39)38-28-34(44)36(48-38)26-30(18-12-8-4)20-16-14-10-6-2;;;;;;;;/h21-22,27-30H,5-20,25-26H2,1-4H3;6*1H3;;
InChIKey
LYZBKVQJONHIJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
22
Fraction Csp3
0.62
Rotatable bonds
24
H-bond acceptors
4
Molar refractivity
260.67
TPSA
113.0000

LogP / Solubility

WLOGP
17.58
MLOGP
15.57
XLogP3
17.58
Consensus LogP
16.91
Log S (ESOL)
-16.15
Class (ESOL)
Insoluble
Log S (Ali)
-20.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.97
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)
3.34

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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