1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene

C30H21Br — CID 175805471

IUPAC1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene
SMILES[2H]c1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2Br)c1-c1ccccc1
InChIInChI=1S/C30H21Br/c31-30-19-11-10-18-25(30)29-21-27(23-14-6-2-7-15-23)26(22-12-4-1-5-13-22)20-28(29)24-16-8-3-9-17-24/h1-21H/i20D
InChIKeySEFSHCTYHUMJAJ-YVHRXSIGSA-N
MW462.41 g/mol
LogP9.12
Rot. Bonds4

About 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene

1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene (PubChem CID 175805471) has the molecular formula C30H21Br and a molecular weight of 462.41 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene
PubChem CID175805471
Molecular FormulaC30H21Br
Molecular Weight462.41 g/mol
Exact Mass461.09
IUPAC Name1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene
SMILES[2H]c1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2Br)c1-c1ccccc1
InChIInChI=1S/C30H21Br/c31-30-19-11-10-18-25(30)29-21-27(23-14-6-2-7-15-23)26(22-12-4-1-5-13-22)20-28(29)24-16-8-3-9-17-24/h1-21H/i20D
InChIKeySEFSHCTYHUMJAJ-YVHRXSIGSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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1-(2-bromophenyl)-2-chloro-4-phenylbenzene
CID 163289493
5-(2-bromophenyl)-4-methyl-2-phenylpyridine
CID 122487761
N-[4-[2-[2-(2-bromophenyl)phenyl]-5-phenylphenyl]phenyl]-N,4-diphenylaniline
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1-bromo-2-phenylbenzene;oxolane
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CID 89317260
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene?
The IUPAC name of 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene (CID 175805471) is 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene.
What is the SMILES notation for 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene?
The canonical SMILES for 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene is [2H]c1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2Br)c1-c1ccccc1.
What is the InChIKey of 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene?
The InChIKey is SEFSHCTYHUMJAJ-YVHRXSIGSA-N. The full InChI is InChI=1S/C30H21Br/c31-30-19-11-10-18-25(30)29-21-27(23-14-6-2-7-15-23)26(22-12-4-1-5-13-22)20-28(29)24-16-8-3-9-17-24/h1-21H/i20D.
What are the key properties of 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene?
1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene has a molecular weight of 462.41 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-deuterio-2,4,5-triphenylbenzene is sourced from PubChem (CID 175805471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).