[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid

C30H22BNO2 — CID 141468575

IUPAC[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid
SMILESOB(O)c1ccccc1N(c1cccc2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C30H22BNO2/c33-31(34)27-17-7-8-18-29(27)32(28-19-9-12-21-10-1-4-14-24(21)28)30-20-22-11-2-3-13-23(22)25-15-5-6-16-26(25)30/h1-20,33-34H
InChIKeyUFVANINFJDTAIT-UHFFFAOYSA-N
MW439.32 g/mol
LogP6.30
Rot. Bonds4

About [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid

[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid (PubChem CID 141468575) has the molecular formula C30H22BNO2 and a molecular weight of 439.32 g/mol. Its IUPAC name is [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid
PubChem CID141468575
Molecular FormulaC30H22BNO2
Molecular Weight439.32 g/mol
Exact Mass439.17
IUPAC Name[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid
SMILESOB(O)c1ccccc1N(c1cccc2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C30H22BNO2/c33-31(34)27-17-7-8-18-29(27)32(28-19-9-12-21-10-1-4-14-24(21)28)30-20-22-11-2-3-13-23(22)25-15-5-6-16-26(25)30/h1-20,33-34H
InChIKeyUFVANINFJDTAIT-UHFFFAOYSA-N
XLogP6.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid
CID 175216428
N-methyl-N-naphthalen-1-ylphenanthren-9-amine
CID 18740121
phenanthren-9-ylboronic acid
CID 158011086
naphthalen-1-ylboronic acid;phenylboronic acid
CID 68865440
N-methyl-N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenanthren-9-amine
CID 59431534
N-naphthalen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167277676
N-(2-phenylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 172502818
4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-2-ylanilino)anilino]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine;4-N-naphthalen-2-yl-1-N-[4-[4-[4-[naphthalen-2-yl(phenanthren-9-yl)amino]-N-phenanthren-9-ylanilino]phenyl]phenyl]-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine;1-N-naphthalen-1-yl-1-N-[4-[4-[N-naphthalen-1-yl-4-(N-phenanthren-9-ylanilino)anilino]phenyl]phenyl]-4-N-phenanthren-9-yl-4-N-phenylbenzene-1,4-diamine
CID 160725263
N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine
CID 170665784
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine
CID 176881422
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530

Frequently Asked Questions

What is the IUPAC name of [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid?
The IUPAC name of [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid (CID 141468575) is [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid.
What is the SMILES notation for [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid?
The canonical SMILES for [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid is OB(O)c1ccccc1N(c1cccc2ccccc12)c1cc2ccccc2c2ccccc12.
What is the InChIKey of [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid?
The InChIKey is UFVANINFJDTAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BNO2/c33-31(34)27-17-7-8-18-29(27)32(28-19-9-12-21-10-1-4-14-24(21)28)30-20-22-11-2-3-13-23(22)25-15-5-6-16-26(25)30/h1-20,33-34H.
What are the key properties of [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid?
[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid has a molecular weight of 439.32 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid is sourced from PubChem (CID 141468575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).