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CAS 1627681-05-3 1627681-05-3 molecular structure lightbox
CAS RN: 1627681-05-3

1627681-05-3

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1627681-05-3
  • Purity/Analytical Methods: >99.0%
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1627681-05-3 / [4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1627681-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1627681-05-3
Multi CAS
No
Molecular Formula
C52H82S4Sn2
Molecular Weight
1072.900000
Exact Mass
1072.333750
SMILES
CCCCCCC1=C(SC(=C1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(S5)CC(CC)CCCC)CCCCCC)[Sn](C)(C)C)CC(CC)CCCC
InChI
InChI=1S/C46H64S4.6CH3.2Sn/c1-7-13-17-19-23-35-31-41(49-39(35)29-33(11-5)21-15-9-3)43-37-25-27-48-46(37)44(38-26-28-47-45(38)43)42-32-36(24-20-18-14-8-2)40(50-42)30-34(12-6)22-16-10-4;;;;;;;;/h25-26,31-34H,7-24,29-30H2,1-6H3;6*1H3;;
InChIKey
XBCCYXWKGBBINH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
22
Fraction Csp3
0.65
Rotatable bonds
26
H-bond acceptors
4
Molar refractivity
279.51
TPSA
113.0000

LogP / Solubility

WLOGP
18.43
MLOGP
16.32
XLogP3
18.43
Consensus LogP
17.73
Log S (ESOL)
-16.67
Class (ESOL)
Insoluble
Log S (Ali)
-21.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.05
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)
3.82

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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