2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile

C30H28BrNOSi — CID 131720219

IUPAC2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile
SMILESCC(C)(C)[Si](OCc1ccc(-c2ccccc2C#N)cc1Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28BrNOSi/c1-30(2,3)34(26-13-6-4-7-14-26,27-15-8-5-9-16-27)33-22-25-19-18-23(20-29(25)31)28-17-11-10-12-24(28)21-32/h4-20H,22H2,1-3H3
InChIKeyJAJPYWDFZWDIQE-UHFFFAOYSA-N
MW526.55 g/mol
LogP7.06
Rot. Bonds6

About 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile

2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile (PubChem CID 131720219) has the molecular formula C30H28BrNOSi and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile
PubChem CID131720219
Molecular FormulaC30H28BrNOSi
Molecular Weight526.55 g/mol
Exact Mass525.11
IUPAC Name2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile
SMILESCC(C)(C)[Si](OCc1ccc(-c2ccccc2C#N)cc1Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28BrNOSi/c1-30(2,3)34(26-13-6-4-7-14-26,27-15-8-5-9-16-27)33-22-25-19-18-23(20-29(25)31)28-17-11-10-12-24(28)21-32/h4-20H,22H2,1-3H3
InChIKeyJAJPYWDFZWDIQE-UHFFFAOYSA-N
XLogP7.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[[tert-butyl(diphenyl)silyl]oxymethyl]aniline
CID 153278666
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-2-(dimethylamino)-N-methylbenzamide
CID 22929733
(2-bromo-4-pyridinyl)methoxy-tert-butyl-diphenylsilane
CID 10670102
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylbutanenitrile
CID 135070685
2-[4-(hydroxymethyl)-3-methoxyphenyl]benzonitrile
CID 67529038
N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine
CID 155726358
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-pyridin-2-one
CID 59410156
(5-bromo-2-pyridin-3-yloxyphenyl)methoxy-tert-butyl-diphenylsilane
CID 101418402
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile
CID 122558682
magnesium;tert-butyl-diphenyl-prop-2-ynoxysilane;bromide
CID 10916308
tert-butyl-diphenyl-[[(2R)-3-(2-trimethylsilylethynyl)oxiran-2-yl]methoxy]silane
CID 166437595

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile (CID 131720219) is 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile is CC(C)(C)[Si](OCc1ccc(-c2ccccc2C#N)cc1Br)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile?
The InChIKey is JAJPYWDFZWDIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrNOSi/c1-30(2,3)34(26-13-6-4-7-14-26,27-15-8-5-9-16-27)33-22-25-19-18-23(20-29(25)31)28-17-11-10-12-24(28)21-32/h4-20H,22H2,1-3H3.
What are the key properties of 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile?
2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile has a molecular weight of 526.55 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile is sourced from PubChem (CID 131720219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).