2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate

C55H98O2S2Sn2 — CID 138963476

IUPAC2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2cc([Sn](CCCC)(CCCC)CCCC)sc2c2sc([Sn](CCCC)(CCCC)CCCC)cc12
InChIInChI=1S/C31H44O2S2.6C4H9.2Sn/c1-3-5-7-9-11-12-14-16-18-25(17-15-13-10-8-6-4-2)24-33-31(32)28-23-26-19-21-34-29(26)30-27(28)20-22-35-30;6*1-3-4-2;;/h19-20,23,25H,3-18,24H2,1-2H3;6*1,3-4H2,2H3;;
InChIKeyUZVWCTBVMOPLDG-UHFFFAOYSA-N
MW1092.94 g/mol
LogP19.28
Rot. Bonds39

About 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate

2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate (PubChem CID 138963476) has the molecular formula C55H98O2S2Sn2 and a molecular weight of 1092.94 g/mol. Its IUPAC name is 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate.

Molecular Properties

Compound Name2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate
PubChem CID138963476
Molecular FormulaC55H98O2S2Sn2
Molecular Weight1092.94 g/mol
Exact Mass1094.51
IUPAC Name2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2cc([Sn](CCCC)(CCCC)CCCC)sc2c2sc([Sn](CCCC)(CCCC)CCCC)cc12
InChIInChI=1S/C31H44O2S2.6C4H9.2Sn/c1-3-5-7-9-11-12-14-16-18-25(17-15-13-10-8-6-4-2)24-33-31(32)28-23-26-19-21-34-29(26)30-27(28)20-22-35-30;6*1-3-4-2;;/h19-20,23,25H,3-18,24H2,1-2H3;6*1,3-4H2,2H3;;
InChIKeyUZVWCTBVMOPLDG-UHFFFAOYSA-N
XLogP19.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.94
LogP ≤ 519.28
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 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate?
The IUPAC name of 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate (CID 138963476) is 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate.
What is the SMILES notation for 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate?
The canonical SMILES for 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2cc([Sn](CCCC)(CCCC)CCCC)sc2c2sc([Sn](CCCC)(CCCC)CCCC)cc12.
What is the InChIKey of 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate?
The InChIKey is UZVWCTBVMOPLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O2S2.6C4H9.2Sn/c1-3-5-7-9-11-12-14-16-18-25(17-15-13-10-8-6-4-2)24-33-31(32)28-23-26-19-21-34-29(26)30-27(28)20-22-35-30;6*1-3-4-2;;/h19-20,23,25H,3-18,24H2,1-2H3;6*1,3-4H2,2H3;;.
What are the key properties of 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate?
2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate has a molecular weight of 1092.94 g/mol, XLogP of 19.28, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate is sourced from PubChem (CID 138963476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).