4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline

C61H53BN4O2 — CID 159104775

IUPAC4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
SMILESCc1ccc(Nc2ccccc2)cc1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C30H24N2.C18H16BNO2.C13H13N/c1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h1-23,31H;1-14,21-22H;2-10,14H,1H3
InChIKeyKDSVISURIUZCHC-UHFFFAOYSA-N
MW884.93 g/mol
LogP15.14
Rot. Bonds12

About 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline

4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline (PubChem CID 159104775) has the molecular formula C61H53BN4O2 and a molecular weight of 884.93 g/mol. Its IUPAC name is 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline.

Molecular Properties

Compound Name4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
PubChem CID159104775
Molecular FormulaC61H53BN4O2
Molecular Weight884.93 g/mol
Exact Mass884.43
IUPAC Name4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
SMILESCc1ccc(Nc2ccccc2)cc1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C30H24N2.C18H16BNO2.C13H13N/c1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h1-23,31H;1-14,21-22H;2-10,14H,1H3
InChIKeyKDSVISURIUZCHC-UHFFFAOYSA-N
XLogP15.14
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.93
LogP ≤ 515.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159554191
4-N-[4-(4-anilinophenyl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 127255463
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]aniline
CID 22013286
N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
CID 142746536
4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
CID 145125987
[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
CID 171410445

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline?
The IUPAC name of 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline (CID 159104775) is 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline.
What is the SMILES notation for 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline?
The canonical SMILES for 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline is Cc1ccc(Nc2ccccc2)cc1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline?
The InChIKey is KDSVISURIUZCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2.C18H16BNO2.C13H13N/c1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h1-23,31H;1-14,21-22H;2-10,14H,1H3.
What are the key properties of 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline?
4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline has a molecular weight of 884.93 g/mol, XLogP of 15.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline is sourced from PubChem (CID 159104775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).