1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

C60H49BrN4 — CID 161449790

IUPAC1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESBrc1ccc(-c2ccccc2)cc1.Nc1cccc(N(c2ccccc2)c2ccccc2)c1.c1ccc(-c2ccc(Nc3cccc(N(c4ccccc4)c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C30H24N2.C18H16N2.C12H9Br/c1-4-11-24(12-5-1)25-19-21-26(22-20-25)31-27-13-10-18-30(23-27)32(28-14-6-2-7-15-28)29-16-8-3-9-17-29;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-23,31H;1-14H,19H2;1-9H
InChIKeyWAJLUQAMEVJVFM-UHFFFAOYSA-N
MW905.98 g/mol
LogP17.42
Rot. Bonds10

About 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 161449790) has the molecular formula C60H49BrN4 and a molecular weight of 905.98 g/mol. Its IUPAC name is 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID161449790
Molecular FormulaC60H49BrN4
Molecular Weight905.98 g/mol
Exact Mass904.31
IUPAC Name1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESBrc1ccc(-c2ccccc2)cc1.Nc1cccc(N(c2ccccc2)c2ccccc2)c1.c1ccc(-c2ccc(Nc3cccc(N(c4ccccc4)c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C30H24N2.C18H16N2.C12H9Br/c1-4-11-24(12-5-1)25-19-21-26(22-20-25)31-27-13-10-18-30(23-27)32(28-14-6-2-7-15-28)29-16-8-3-9-17-29;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-23,31H;1-14H,19H2;1-9H
InChIKeyWAJLUQAMEVJVFM-UHFFFAOYSA-N
XLogP17.42
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.98
LogP ≤ 517.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 161449790) is 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is Brc1ccc(-c2ccccc2)cc1.Nc1cccc(N(c2ccccc2)c2ccccc2)c1.c1ccc(-c2ccc(Nc3cccc(N(c4ccccc4)c4ccccc4)c3)cc2)cc1.
What is the InChIKey of 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is WAJLUQAMEVJVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2.C18H16N2.C12H9Br/c1-4-11-24(12-5-1)25-19-21-26(22-20-25)31-27-13-10-18-30(23-27)32(28-14-6-2-7-15-28)29-16-8-3-9-17-29;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-23,31H;1-14H,19H2;1-9H.
What are the key properties of 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 905.98 g/mol, XLogP of 17.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 161449790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).