1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline

C49H43BrN2 — CID 157224558

IUPAC1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline
SMILESBrc1ccc(-c2ccccc2)cc1.C.Nc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H19N.C12H9Br.C12H11N.CH4/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;2*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-18,25H;1-9H;1-9H,13H2;1H4
InChIKeyATJURYFQVRLHRH-UHFFFAOYSA-N
MW739.80 g/mol
LogP14.45
Rot. Bonds6

About 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline

1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 157224558) has the molecular formula C49H43BrN2 and a molecular weight of 739.80 g/mol. Its IUPAC name is 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID157224558
Molecular FormulaC49H43BrN2
Molecular Weight739.80 g/mol
Exact Mass738.26
IUPAC Name1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline
SMILESBrc1ccc(-c2ccccc2)cc1.C.Nc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H19N.C12H9Br.C12H11N.CH4/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;2*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-18,25H;1-9H;1-9H,13H2;1H4
InChIKeyATJURYFQVRLHRH-UHFFFAOYSA-N
XLogP14.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.80
LogP ≤ 514.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline (CID 157224558) is 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline is Brc1ccc(-c2ccccc2)cc1.C.Nc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is ATJURYFQVRLHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N.C12H9Br.C12H11N.CH4/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;2*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-18,25H;1-9H;1-9H,13H2;1H4.
What are the key properties of 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline?
1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 739.80 g/mol, XLogP of 14.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 157224558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).