(3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane

C36H49BrO2Si2 — CID 23643149

IUPAC(3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
SMILESCCCCC[Si]1(CCCCC)c2cc(Br)ccc2-c2ccc([Si](C)(C)c3ccccc3COC3CCCCO3)cc21
InChIInChI=1S/C36H49BrO2Si2/c1-5-7-13-23-41(24-14-8-6-2)34-25-29(37)18-20-31(34)32-21-19-30(26-35(32)41)40(3,4)33-16-10-9-15-28(33)27-39-36-17-11-12-22-38-36/h9-10,15-16,18-21,25-26,36H,5-8,11-14,17,22-24,27H2,1-4H3
InChIKeyHUSPKQJRBLPUQG-UHFFFAOYSA-N
MW649.86 g/mol
LogP8.24
Rot. Bonds13

About (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane

(3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane (PubChem CID 23643149) has the molecular formula C36H49BrO2Si2 and a molecular weight of 649.86 g/mol. Its IUPAC name is (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane.

Molecular Properties

Compound Name(3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
PubChem CID23643149
Molecular FormulaC36H49BrO2Si2
Molecular Weight649.86 g/mol
Exact Mass648.25
IUPAC Name(3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
SMILESCCCCC[Si]1(CCCCC)c2cc(Br)ccc2-c2ccc([Si](C)(C)c3ccccc3COC3CCCCO3)cc21
InChIInChI=1S/C36H49BrO2Si2/c1-5-7-13-23-41(24-14-8-6-2)34-25-29(37)18-20-31(34)32-21-19-30(26-35(32)41)40(3,4)33-16-10-9-15-28(33)27-39-36-17-11-12-22-38-36/h9-10,15-16,18-21,25-26,36H,5-8,11-14,17,22-24,27H2,1-4H3
InChIKeyHUSPKQJRBLPUQG-UHFFFAOYSA-N
XLogP8.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.86
LogP ≤ 58.24
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

(3,5-dimethylphenyl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102529916
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
1-benzofuran-2-yl-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 122374661
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
3-(oxan-2-yloxymethyl)-5-pentyl-1,2-oxazole
CID 66952939
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
2-octacosoxyoxane
CID 11214102
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-(2-hexylphenoxy)oxane
CID 70186744

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane?
The IUPAC name of (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane (CID 23643149) is (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane.
What is the SMILES notation for (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane?
The canonical SMILES for (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane is CCCCC[Si]1(CCCCC)c2cc(Br)ccc2-c2ccc([Si](C)(C)c3ccccc3COC3CCCCO3)cc21.
What is the InChIKey of (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane?
The InChIKey is HUSPKQJRBLPUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49BrO2Si2/c1-5-7-13-23-41(24-14-8-6-2)34-25-29(37)18-20-31(34)32-21-19-30(26-35(32)41)40(3,4)33-16-10-9-15-28(33)27-39-36-17-11-12-22-38-36/h9-10,15-16,18-21,25-26,36H,5-8,11-14,17,22-24,27H2,1-4H3.
What are the key properties of (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane?
(3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane has a molecular weight of 649.86 g/mol, XLogP of 8.24, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5,5-dipentylbenzo[b][1]benzosilol-7-yl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane is sourced from PubChem (CID 23643149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).