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

C40H70O2S2Sn2 — CID 67514894

IUPAC[4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCCC(CCCC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CCCC)CCCCCC)c2cc([Sn](C)(C)C)sc12
InChIInChI=1S/C34H52O2S2.6CH3.2Sn/c1-5-9-13-15-19-27(17-11-7-3)25-35-31-29-21-23-38-34(29)32(30-22-24-37-33(30)31)36-26-28(18-12-8-4)20-16-14-10-6-2;;;;;;;;/h21-22,27-28H,5-20,25-26H2,1-4H3;6*1H3;;
InChIKeySWDLPBRTONKXQI-UHFFFAOYSA-N
MW884.55 g/mol
LogP13.52
Rot. Bonds24

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

[4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 67514894) has the molecular formula C40H70O2S2Sn2 and a molecular weight of 884.55 g/mol. Its IUPAC name is [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID67514894
Molecular FormulaC40H70O2S2Sn2
Molecular Weight884.55 g/mol
Exact Mass886.29
IUPAC Name[4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCCC(CCCC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CCCC)CCCCCC)c2cc([Sn](C)(C)C)sc12
InChIInChI=1S/C34H52O2S2.6CH3.2Sn/c1-5-9-13-15-19-27(17-11-7-3)25-35-31-29-21-23-38-34(29)32(30-22-24-37-33(30)31)36-26-28(18-12-8-4)20-16-14-10-6-2;;;;;;;;/h21-22,27-28H,5-20,25-26H2,1-4H3;6*1H3;;
InChIKeySWDLPBRTONKXQI-UHFFFAOYSA-N
XLogP13.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.55
LogP ≤ 513.52
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(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 67514894) is [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCCCC(CCCC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CCCC)CCCCCC)c2cc([Sn](C)(C)C)sc12.
What is the InChIKey of [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is SWDLPBRTONKXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O2S2.6CH3.2Sn/c1-5-9-13-15-19-27(17-11-7-3)25-35-31-29-21-23-38-34(29)32(30-22-24-37-33(30)31)36-26-28(18-12-8-4)20-16-14-10-6-2;;;;;;;;/h21-22,27-28H,5-20,25-26H2,1-4H3;6*1H3;;.
What are the key properties of [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 884.55 g/mol, XLogP of 13.52, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 67514894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).