aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine

C66H56BrCl2N5 — CID 158509047

IUPACaniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine
SMILESClc1cccc(Br)c1.Clc1cccc(N(c2ccccc2)c2ccccc2)c1.Nc1ccccc1.c1ccc(Nc2cccc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C24H20N2.C18H14ClN.C12H11N.C6H4BrCl.C6H7N/c1-4-11-20(12-5-1)25-21-13-10-18-24(19-21)26(22-14-6-2-7-15-22)23-16-8-3-9-17-23;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-19,25H;1-14H;1-10,13H;1-4H;1-5H,7H2
InChIKeyHKVAKTNRHGBQKT-UHFFFAOYSA-N
MW1070.02 g/mol
LogP20.51
Rot. Bonds10

About aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine

aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 158509047) has the molecular formula C66H56BrCl2N5 and a molecular weight of 1070.02 g/mol. Its IUPAC name is aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Nameaniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID158509047
Molecular FormulaC66H56BrCl2N5
Molecular Weight1070.02 g/mol
Exact Mass1067.31
IUPAC Nameaniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine
SMILESClc1cccc(Br)c1.Clc1cccc(N(c2ccccc2)c2ccccc2)c1.Nc1ccccc1.c1ccc(Nc2cccc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C24H20N2.C18H14ClN.C12H11N.C6H4BrCl.C6H7N/c1-4-11-20(12-5-1)25-21-13-10-18-24(19-21)26(22-14-6-2-7-15-22)23-16-8-3-9-17-23;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-19,25H;1-14H;1-10,13H;1-4H;1-5H,7H2
InChIKeyHKVAKTNRHGBQKT-UHFFFAOYSA-N
XLogP20.51
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.02
LogP ≤ 520.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine (CID 158509047) is aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine is Clc1cccc(Br)c1.Clc1cccc(N(c2ccccc2)c2ccccc2)c1.Nc1ccccc1.c1ccc(Nc2cccc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is HKVAKTNRHGBQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2.C18H14ClN.C12H11N.C6H4BrCl.C6H7N/c1-4-11-20(12-5-1)25-21-13-10-18-24(19-21)26(22-14-6-2-7-15-22)23-16-8-3-9-17-23;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-19,25H;1-14H;1-10,13H;1-4H;1-5H,7H2.
What are the key properties of aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine?
aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 1070.02 g/mol, XLogP of 20.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-bromo-3-chlorobenzene;3-chloro-N,N-diphenylaniline;N-phenylaniline;1-N,3-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 158509047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).