[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid

C42H34BN3O2 — CID 142746536

IUPAC[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C42H34BN3O2/c47-43(48)33-21-23-38(24-22-33)46(41-29-25-39(26-30-41)44(34-13-5-1-6-14-34)35-15-7-2-8-16-35)42-31-27-40(28-32-42)45(36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-32,47-48H
InChIKeyHQARLJBPKADAIU-UHFFFAOYSA-N
MW623.57 g/mol
LogP9.78
Rot. Bonds10

About [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid

[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid (PubChem CID 142746536) has the molecular formula C42H34BN3O2 and a molecular weight of 623.57 g/mol. Its IUPAC name is [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
PubChem CID142746536
Molecular FormulaC42H34BN3O2
Molecular Weight623.57 g/mol
Exact Mass623.27
IUPAC Name[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C42H34BN3O2/c47-43(48)33-21-23-38(24-22-33)46(41-29-25-39(26-30-41)44(34-13-5-1-6-14-34)35-15-7-2-8-16-35)42-31-27-40(28-32-42)45(36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-32,47-48H
InChIKeyHQARLJBPKADAIU-UHFFFAOYSA-N
XLogP9.78
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
CID 171410445
[4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid
CID 174140816
4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159104775
[6-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]boronic acid
CID 86216082
4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159554191
[7-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]boronic acid
CID 172536059
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
[3-(N-naphthalen-2-ylanilino)phenyl]boronic acid
CID 171727559
4-[[3,5-bis[bis[4-(N-phenylanilino)phenyl]boranyl]phenyl]-[4-(N-phenylanilino)phenyl]boranyl]-N,N-diphenylaniline;4-diphenylboranyl-N,N-bis(4-diphenylboranylphenyl)aniline
CID 158419974
N,N-diphenylaniline;silane
CID 131739129
[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid
CID 123393437
[4-[3-(4-boronophenyl)quinoxalin-2-yl]phenyl]boronic acid;4-bromo-N,N-diphenylaniline;N,N-diphenyl-4-[4-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]quinoxalin-2-yl]phenyl]aniline
CID 160768690

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid?
The IUPAC name of [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid (CID 142746536) is [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid?
The canonical SMILES for [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid is OB(O)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid?
The InChIKey is HQARLJBPKADAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34BN3O2/c47-43(48)33-21-23-38(24-22-33)46(41-29-25-39(26-30-41)44(34-13-5-1-6-14-34)35-15-7-2-8-16-35)42-31-27-40(28-32-42)45(36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-32,47-48H.
What are the key properties of [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid?
[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid has a molecular weight of 623.57 g/mol, XLogP of 9.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid is sourced from PubChem (CID 142746536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).