4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene

C24H16BrNO2 — CID 118039678

IUPAC4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C24H16BrNO2/c25-22-11-12-24(26(27)28)23(16-22)21-14-19(17-7-3-1-4-8-17)13-20(15-21)18-9-5-2-6-10-18/h1-16H
InChIKeyFSQMJIMYQMJWHO-UHFFFAOYSA-N
MW430.30 g/mol
LogP7.36
Rot. Bonds4

About 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene

4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene (PubChem CID 118039678) has the molecular formula C24H16BrNO2 and a molecular weight of 430.30 g/mol. Its IUPAC name is 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene.

Molecular Properties

Compound Name4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene
PubChem CID118039678
Molecular FormulaC24H16BrNO2
Molecular Weight430.30 g/mol
Exact Mass429.04
IUPAC Name4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C24H16BrNO2/c25-22-11-12-24(26(27)28)23(16-22)21-14-19(17-7-3-1-4-8-17)13-20(15-21)18-9-5-2-6-10-18/h1-16H
InChIKeyFSQMJIMYQMJWHO-UHFFFAOYSA-N
XLogP7.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene?
The IUPAC name of 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene (CID 118039678) is 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene.
What is the SMILES notation for 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene?
The canonical SMILES for 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene is O=[N+]([O-])c1ccc(Br)cc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene?
The InChIKey is FSQMJIMYQMJWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrNO2/c25-22-11-12-24(26(27)28)23(16-22)21-14-19(17-7-3-1-4-8-17)13-20(15-21)18-9-5-2-6-10-18/h1-16H.
What are the key properties of 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene?
4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene has a molecular weight of 430.30 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene is sourced from PubChem (CID 118039678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).