2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate

C40H78O2SSiSn — CID 145425487

IUPAC2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc([Sn](CCCC)(CCCC)CCCC)sc1[Si](C)(C)C
InChIInChI=1S/C28H51O2SSi.3C4H9.Sn/c1-6-8-10-12-14-15-17-19-21-25(20-18-16-13-11-9-7-2)24-30-27(29)26-22-23-31-28(26)32(3,4)5;3*1-3-4-2;/h22,25H,6-21,24H2,1-5H3;3*1,3-4H2,2H3;
InChIKeyRWXLYPVXSJGEHF-UHFFFAOYSA-N
MW769.93 g/mol
LogP13.40
Rot. Bonds30

About 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate

2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate (PubChem CID 145425487) has the molecular formula C40H78O2SSiSn and a molecular weight of 769.93 g/mol. Its IUPAC name is 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate
PubChem CID145425487
Molecular FormulaC40H78O2SSiSn
Molecular Weight769.93 g/mol
Exact Mass770.45
IUPAC Name2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc([Sn](CCCC)(CCCC)CCCC)sc1[Si](C)(C)C
InChIInChI=1S/C28H51O2SSi.3C4H9.Sn/c1-6-8-10-12-14-15-17-19-21-25(20-18-16-13-11-9-7-2)24-30-27(29)26-22-23-31-28(26)32(3,4)5;3*1-3-4-2;/h22,25H,6-21,24H2,1-5H3;3*1,3-4H2,2H3;
InChIKeyRWXLYPVXSJGEHF-UHFFFAOYSA-N
XLogP13.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate
CID 138963475
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
CID 67042476
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
CID 146012639
CID 146012639
tributyl-[5-(2-butyloctyl)thiophen-2-yl]stannane
CID 140776373

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate?
The IUPAC name of 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate (CID 145425487) is 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate.
What is the SMILES notation for 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate?
The canonical SMILES for 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc([Sn](CCCC)(CCCC)CCCC)sc1[Si](C)(C)C.
What is the InChIKey of 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate?
The InChIKey is RWXLYPVXSJGEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51O2SSi.3C4H9.Sn/c1-6-8-10-12-14-15-17-19-21-25(20-18-16-13-11-9-7-2)24-30-27(29)26-22-23-31-28(26)32(3,4)5;3*1-3-4-2;/h22,25H,6-21,24H2,1-5H3;3*1,3-4H2,2H3;.
What are the key properties of 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate?
2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate has a molecular weight of 769.93 g/mol, XLogP of 13.40, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate is sourced from PubChem (CID 145425487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).