[4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid

C25H26BNO2 — CID 143813870

IUPAC[4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
SMILESCC1C=CC(N(c2ccc(-c3ccccc3)cc2)C2C=CC(B(O)O)=CC2)=CC1
InChIInChI=1S/C25H26BNO2/c1-19-7-13-23(14-8-19)27(25-17-11-22(12-18-25)26(28)29)24-15-9-21(10-16-24)20-5-3-2-4-6-20/h2-7,9-17,19,25,28-29H,8,18H2,1H3
InChIKeyPAZVEIWUKPEEHG-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.91
Rot. Bonds5

About [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid

[4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid (PubChem CID 143813870) has the molecular formula C25H26BNO2 and a molecular weight of 383.30 g/mol. Its IUPAC name is [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
PubChem CID143813870
Molecular FormulaC25H26BNO2
Molecular Weight383.30 g/mol
Exact Mass383.21
IUPAC Name[4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
SMILESCC1C=CC(N(c2ccc(-c3ccccc3)cc2)C2C=CC(B(O)O)=CC2)=CC1
InChIInChI=1S/C25H26BNO2/c1-19-7-13-23(14-8-19)27(25-17-11-22(12-18-25)26(28)29)24-15-9-21(10-16-24)20-5-3-2-4-6-20/h2-7,9-17,19,25,28-29H,8,18H2,1H3
InChIKeyPAZVEIWUKPEEHG-UHFFFAOYSA-N
XLogP4.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.91
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

[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
CID 144888469
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
CID 134321142
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine
CID 143113021
N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[(E)-2-[4-(4-phenylphenyl)phenyl]ethenyl]aniline
CID 89189838
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)naphthalen-1-amine
CID 135299557
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170026537
6-N-(4-methylcyclohexa-1,5-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 155198350
5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280

Frequently Asked Questions

What is the IUPAC name of [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid?
The IUPAC name of [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid (CID 143813870) is [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid.
What is the SMILES notation for [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid?
The canonical SMILES for [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid is CC1C=CC(N(c2ccc(-c3ccccc3)cc2)C2C=CC(B(O)O)=CC2)=CC1.
What is the InChIKey of [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid?
The InChIKey is PAZVEIWUKPEEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BNO2/c1-19-7-13-23(14-8-19)27(25-17-11-22(12-18-25)26(28)29)24-15-9-21(10-16-24)20-5-3-2-4-6-20/h2-7,9-17,19,25,28-29H,8,18H2,1H3.
What are the key properties of [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid?
[4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid has a molecular weight of 383.30 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid is sourced from PubChem (CID 143813870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).