[4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid

C36H30BNO2 — CID 174140816

IUPAC[4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccc(C3=CC=C(c4ccccc4)CC3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H30BNO2/c39-37(40)33-19-25-36(26-20-33)38(34-21-15-31(16-22-34)28-9-5-2-6-10-28)35-23-17-32(18-24-35)30-13-11-29(12-14-30)27-7-3-1-4-8-27/h1-11,13,15-26,39-40H,12,14H2
InChIKeyWHFUJJBUDXBSJP-UHFFFAOYSA-N
MW519.45 g/mol
LogP7.76
Rot. Bonds7

About [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid

[4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid (PubChem CID 174140816) has the molecular formula C36H30BNO2 and a molecular weight of 519.45 g/mol. Its IUPAC name is [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid
PubChem CID174140816
Molecular FormulaC36H30BNO2
Molecular Weight519.45 g/mol
Exact Mass519.24
IUPAC Name[4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccc(C3=CC=C(c4ccccc4)CC3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H30BNO2/c39-37(40)33-19-25-36(26-20-33)38(34-21-15-31(16-22-34)28-9-5-2-6-10-28)35-23-17-32(18-24-35)30-13-11-29(12-14-30)27-7-3-1-4-8-27/h1-11,13,15-26,39-40H,12,14H2
InChIKeyWHFUJJBUDXBSJP-UHFFFAOYSA-N
XLogP7.76
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-4-[4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 156569222
1-N,4-N,4-N-triphenyl-1-N-[4-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 89035334
[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
CID 171410445
[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
CID 142746536
N-phenyl-4-(4-phenylcyclopenta-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 70847371
N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 158399925
1-N,1-N,4-N-tris(4-phenylphenyl)-4-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 89266505
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline;4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159709491
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 58876469
[6-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]boronic acid
CID 86216082
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
[7-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]boronic acid
CID 172536059

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid?
The IUPAC name of [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid (CID 174140816) is [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid?
The canonical SMILES for [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid is OB(O)c1ccc(N(c2ccc(C3=CC=C(c4ccccc4)CC3)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid?
The InChIKey is WHFUJJBUDXBSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BNO2/c39-37(40)33-19-25-36(26-20-33)38(34-21-15-31(16-22-34)28-9-5-2-6-10-28)35-23-17-32(18-24-35)30-13-11-29(12-14-30)27-7-3-1-4-8-27/h1-11,13,15-26,39-40H,12,14H2.
What are the key properties of [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid?
[4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid has a molecular weight of 519.45 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid is sourced from PubChem (CID 174140816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).