3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole

C30H44Br2O2Si — CID 122227107

IUPAC3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(Br)c(OC)cc2-c2cc(OC)c(Br)cc21
InChIInChI=1S/C30H44Br2O2Si/c1-5-7-9-11-13-15-17-35(18-16-14-12-10-8-6-2)29-21-25(31)27(33-3)19-23(29)24-20-28(34-4)26(32)22-30(24)35/h19-22H,5-18H2,1-4H3
InChIKeyYMNOIGGPXAFBEO-UHFFFAOYSA-N
MW624.57 g/mol
LogP9.49
Rot. Bonds16

About 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole

3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole (PubChem CID 122227107) has the molecular formula C30H44Br2O2Si and a molecular weight of 624.57 g/mol. Its IUPAC name is 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole.

Molecular Properties

Compound Name3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole
PubChem CID122227107
Molecular FormulaC30H44Br2O2Si
Molecular Weight624.57 g/mol
Exact Mass622.15
IUPAC Name3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(Br)c(OC)cc2-c2cc(OC)c(Br)cc21
InChIInChI=1S/C30H44Br2O2Si/c1-5-7-9-11-13-15-17-35(18-16-14-12-10-8-6-2)29-21-25(31)27(33-3)19-23(29)24-20-28(34-4)26(32)22-30(24)35/h19-22H,5-18H2,1-4H3
InChIKeyYMNOIGGPXAFBEO-UHFFFAOYSA-N
XLogP9.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 59.49
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

3,7-dibromo-2,8-dimethoxy-5,5-dimethylbenzo[b][1]benzosilole
CID 11524744
3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole
CID 58992262
2,4-dibromo-N-hexyl-5-methoxyaniline
CID 103411588
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016
1-(3-bromo-4-methoxyphenyl)nonan-2-amine
CID 115818004
1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene
CID 105057265
1-(3-bromo-4-methoxyphenyl)undecan-2-ol
CID 115779355
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
CID 43220775
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole?
The IUPAC name of 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole (CID 122227107) is 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole.
What is the SMILES notation for 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole?
The canonical SMILES for 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole is CCCCCCCC[Si]1(CCCCCCCC)c2cc(Br)c(OC)cc2-c2cc(OC)c(Br)cc21.
What is the InChIKey of 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole?
The InChIKey is YMNOIGGPXAFBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Br2O2Si/c1-5-7-9-11-13-15-17-35(18-16-14-12-10-8-6-2)29-21-25(31)27(33-3)19-23(29)24-20-28(34-4)26(32)22-30(24)35/h19-22H,5-18H2,1-4H3.
What are the key properties of 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole?
3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole has a molecular weight of 624.57 g/mol, XLogP of 9.49, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole is sourced from PubChem (CID 122227107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).