[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane

C34H56S3Sn2 — CID 153302217

IUPAC[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
SMILESCCCCCCCCc1c(-c2ccc([Sn](C)(C)C)s2)sc(-c2ccc([Sn](C)(C)C)s2)c1CCCCCCCC
InChIInChI=1S/C28H38S3.6CH3.2Sn/c1-3-5-7-9-11-13-17-23-24(18-14-12-10-8-6-4-2)28(26-20-16-22-30-26)31-27(23)25-19-15-21-29-25;;;;;;;;/h15-16,19-20H,3-14,17-18H2,1-2H3;6*1H3;;
InChIKeyXDGWSHZSHVCGRF-UHFFFAOYSA-N
MW798.44 g/mol
LogP12.10
Rot. Bonds18

About [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane

[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane (PubChem CID 153302217) has the molecular formula C34H56S3Sn2 and a molecular weight of 798.44 g/mol. Its IUPAC name is [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane.

Molecular Properties

Compound Name[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
PubChem CID153302217
Molecular FormulaC34H56S3Sn2
Molecular Weight798.44 g/mol
Exact Mass800.16
IUPAC Name[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
SMILESCCCCCCCCc1c(-c2ccc([Sn](C)(C)C)s2)sc(-c2ccc([Sn](C)(C)C)s2)c1CCCCCCCC
InChIInChI=1S/C28H38S3.6CH3.2Sn/c1-3-5-7-9-11-13-17-23-24(18-14-12-10-8-6-4-2)28(26-20-16-22-30-26)31-27(23)25-19-15-21-29-25;;;;;;;;/h15-16,19-20H,3-14,17-18H2,1-2H3;6*1H3;;
InChIKeyXDGWSHZSHVCGRF-UHFFFAOYSA-N
XLogP12.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.44
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
(5-decylthiophen-2-yl)-trimethylstannane
CID 140863319
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene
CID 58730139
1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 90352310
[4-dodecyl-5-[5-[5-(3-dodecyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylstannane;2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene
CID 158616925
(4,8-dioctyl-2-trimethylstannylthieno[3,2-f][1]benzothiol-6-yl)-trimethylstannane
CID 66653400
2-bromo-5-(5-bromo-4-dodecylthiophen-2-yl)-3-dodecylthiophene;3-dodecyl-5-[4-dodecyl-5-(4-fluorophenyl)thiophen-2-yl]-2-[5-[5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]thiophene;2-fluoro-5-methylthiophene;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane
CID 158908060
7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
CID 161075629
5,7-bis(5-bromothiophen-2-yl)-2,3-dihexylthieno[3,4-b]pyrazine
CID 102456583
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605

Frequently Asked Questions

What is the IUPAC name of [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane?
The IUPAC name of [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane (CID 153302217) is [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane.
What is the SMILES notation for [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane?
The canonical SMILES for [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane is CCCCCCCCc1c(-c2ccc([Sn](C)(C)C)s2)sc(-c2ccc([Sn](C)(C)C)s2)c1CCCCCCCC.
What is the InChIKey of [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane?
The InChIKey is XDGWSHZSHVCGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38S3.6CH3.2Sn/c1-3-5-7-9-11-13-17-23-24(18-14-12-10-8-6-4-2)28(26-20-16-22-30-26)31-27(23)25-19-15-21-29-25;;;;;;;;/h15-16,19-20H,3-14,17-18H2,1-2H3;6*1H3;;.
What are the key properties of [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane?
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane has a molecular weight of 798.44 g/mol, XLogP of 12.10, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane is sourced from PubChem (CID 153302217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).