2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene

C39H50Br2S2Si — CID 123709589

IUPAC2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene
SMILESCCCCCCc1cc(-c2ccc3c(c2)[Si](CCCCCC)(CCCCCC)c2cc(-c4cc(C)c(Br)s4)ccc2-3)sc1Br
InChIInChI=1S/C39H50Br2S2Si/c1-5-8-11-14-17-31-25-35(43-39(31)41)30-19-21-33-32-20-18-29(34-24-28(4)38(40)42-34)26-36(32)44(37(33)27-30,22-15-12-9-6-2)23-16-13-10-7-3/h18-21,24-27H,5-17,22-23H2,1-4H3
InChIKeyLJVVKICXBOBENV-UHFFFAOYSA-N
MW770.86 g/mol
LogP13.80
Rot. Bonds17

About 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene

2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene (PubChem CID 123709589) has the molecular formula C39H50Br2S2Si and a molecular weight of 770.86 g/mol. Its IUPAC name is 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene
PubChem CID123709589
Molecular FormulaC39H50Br2S2Si
Molecular Weight770.86 g/mol
Exact Mass768.15
IUPAC Name2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene
SMILESCCCCCCc1cc(-c2ccc3c(c2)[Si](CCCCCC)(CCCCCC)c2cc(-c4cc(C)c(Br)s4)ccc2-3)sc1Br
InChIInChI=1S/C39H50Br2S2Si/c1-5-8-11-14-17-31-25-35(43-39(31)41)30-19-21-33-32-20-18-29(34-24-28(4)38(40)42-34)26-36(32)44(37(33)27-30,22-15-12-9-6-2)23-16-13-10-7-3/h18-21,24-27H,5-17,22-23H2,1-4H3
InChIKeyLJVVKICXBOBENV-UHFFFAOYSA-N
XLogP13.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.86
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 89349036
[4-(5-bromo-4-hexylthiophen-2-yl)phenyl]-trimethoxysilane
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2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
CID 132549369
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
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CID 87158309
2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
CID 11027364
2,3-bis(4-butylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline;2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline;5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
CID 160692052
3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole
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5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline
CID 79995638
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CID 142751906

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene (CID 123709589) is 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene is CCCCCCc1cc(-c2ccc3c(c2)[Si](CCCCCC)(CCCCCC)c2cc(-c4cc(C)c(Br)s4)ccc2-3)sc1Br.
What is the InChIKey of 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene?
The InChIKey is LJVVKICXBOBENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50Br2S2Si/c1-5-8-11-14-17-31-25-35(43-39(31)41)30-19-21-33-32-20-18-29(34-24-28(4)38(40)42-34)26-36(32)44(37(33)27-30,22-15-12-9-6-2)23-16-13-10-7-3/h18-21,24-27H,5-17,22-23H2,1-4H3.
What are the key properties of 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene?
2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene has a molecular weight of 770.86 g/mol, XLogP of 13.80, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene is sourced from PubChem (CID 123709589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).