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

C56H90S4Sn2 — CID 87426092

IUPAC[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1
InChIInChI=1S/C50H72S4.6CH3.2Sn/c1-5-9-13-17-19-23-27-39(25-21-15-11-7-3)37-41-29-31-45(53-41)47-43-33-35-52-50(43)48(44-34-36-51-49(44)47)46-32-30-42(54-46)38-40(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-34,39-40H,5-28,37-38H2,1-4H3;6*1H3;;
InChIKeyFEZGHGWWCCRPPR-UHFFFAOYSA-N
MW1129.03 g/mol
LogP20.42
Rot. Bonds32

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

[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 87426092) has the molecular formula C56H90S4Sn2 and a molecular weight of 1129.03 g/mol. Its IUPAC name is [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID87426092
Molecular FormulaC56H90S4Sn2
Molecular Weight1129.03 g/mol
Exact Mass1130.40
IUPAC Name[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1
InChIInChI=1S/C50H72S4.6CH3.2Sn/c1-5-9-13-17-19-23-27-39(25-21-15-11-7-3)37-41-29-31-45(53-41)47-43-33-35-52-50(43)48(44-34-36-51-49(44)47)46-32-30-42(54-46)38-40(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-34,39-40H,5-28,37-38H2,1-4H3;6*1H3;;
InChIKeyFEZGHGWWCCRPPR-UHFFFAOYSA-N
XLogP20.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.03
LogP ≤ 520.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 87426092) is [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.
What is the InChIKey of [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is FEZGHGWWCCRPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72S4.6CH3.2Sn/c1-5-9-13-17-19-23-27-39(25-21-15-11-7-3)37-41-29-31-45(53-41)47-43-33-35-52-50(43)48(44-34-36-51-49(44)47)46-32-30-42(54-46)38-40(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-34,39-40H,5-28,37-38H2,1-4H3;6*1H3;;.
What are the key properties of [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 1129.03 g/mol, XLogP of 20.42, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 87426092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).