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

C48H74S6Sn2 — CID 139034053

IUPAC[4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCCCCCCCCSc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(SCCCCCCCCCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1
InChIInChI=1S/C42H56S6.6CH3.2Sn/c1-3-5-7-9-11-13-15-17-19-21-29-43-37-25-23-35(47-37)39-33-27-31-46-42(33)40(34-28-32-45-41(34)39)36-24-26-38(48-36)44-30-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;/h23-28H,3-22,29-30H2,1-2H3;6*1H3;;
InChIKeyCMMAONAKNRBTBR-UHFFFAOYSA-N
MW1080.94 g/mol
LogP18.69
Rot. Bonds28

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

[4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 139034053) has the molecular formula C48H74S6Sn2 and a molecular weight of 1080.94 g/mol. Its IUPAC name is [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID139034053
Molecular FormulaC48H74S6Sn2
Molecular Weight1080.94 g/mol
Exact Mass1082.22
IUPAC Name[4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCCCCCCCCSc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(SCCCCCCCCCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1
InChIInChI=1S/C42H56S6.6CH3.2Sn/c1-3-5-7-9-11-13-15-17-19-21-29-43-37-25-23-35(47-37)39-33-27-31-46-42(33)40(34-28-32-45-41(34)39)36-24-26-38(48-36)44-30-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;/h23-28H,3-22,29-30H2,1-2H3;6*1H3;;
InChIKeyCMMAONAKNRBTBR-UHFFFAOYSA-N
XLogP18.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.94
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 139034053) is [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCCCCCCCCCSc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(SCCCCCCCCCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.
What is the InChIKey of [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is CMMAONAKNRBTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56S6.6CH3.2Sn/c1-3-5-7-9-11-13-15-17-19-21-29-43-37-25-23-35(47-37)39-33-27-31-46-42(33)40(34-28-32-45-41(34)39)36-24-26-38(48-36)44-30-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;/h23-28H,3-22,29-30H2,1-2H3;6*1H3;;.
What are the key properties of [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 1080.94 g/mol, XLogP of 18.69, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 139034053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).