[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

C40H58S4Sn2 — CID 131697925

IUPAC[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCC(CC)c1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(C(CC)CCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1
InChIInChI=1S/C34H40S4.6CH3.2Sn/c1-5-9-11-13-23(7-3)27-15-17-29(37-27)31-25-19-21-36-34(25)32(26-20-22-35-33(26)31)30-18-16-28(38-30)24(8-4)14-12-10-6-2;;;;;;;;/h15-20,23-24H,5-14H2,1-4H3;6*1H3;;
InChIKeyIVRBLVVDHKACMB-UHFFFAOYSA-N
MW904.59 g/mol
LogP14.81
Rot. Bonds16

About [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 131697925) has the molecular formula C40H58S4Sn2 and a molecular weight of 904.59 g/mol. Its IUPAC name is [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID131697925
Molecular FormulaC40H58S4Sn2
Molecular Weight904.59 g/mol
Exact Mass906.15
IUPAC Name[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCC(CC)c1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(C(CC)CCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1
InChIInChI=1S/C34H40S4.6CH3.2Sn/c1-5-9-11-13-23(7-3)27-15-17-29(37-27)31-25-19-21-36-34(25)32(26-20-22-35-33(26)31)30-18-16-28(38-30)24(8-4)14-12-10-6-2;;;;;;;;/h15-20,23-24H,5-14H2,1-4H3;6*1H3;;
InChIKeyIVRBLVVDHKACMB-UHFFFAOYSA-N
XLogP14.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.59
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 131697925) is [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCCC(CC)c1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(C(CC)CCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.
What is the InChIKey of [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is IVRBLVVDHKACMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40S4.6CH3.2Sn/c1-5-9-11-13-23(7-3)27-15-17-29(37-27)31-25-19-21-36-34(25)32(26-20-22-35-33(26)31)30-18-16-28(38-30)24(8-4)14-12-10-6-2;;;;;;;;/h15-20,23-24H,5-14H2,1-4H3;6*1H3;;.
What are the key properties of [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 904.59 g/mol, XLogP of 14.81, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 131697925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).