3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol

C46H35NO2 — CID 166775670

IUPAC3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol
SMILESOc1cccc(-c2ccc(N(C3=C(c4cccc5ccccc45)CCC=C3)c3cccc(O)c3-c3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C46H35NO2/c48-43-26-12-22-38(45(43)34-15-3-1-4-16-34)33-28-30-36(31-29-33)47(42-25-13-27-44(49)46(42)35-17-5-2-6-18-35)41-24-10-9-21-40(41)39-23-11-19-32-14-7-8-20-37(32)39/h1-8,10-20,22-31,48-49H,9,21H2
InChIKeyLOAQIPLNHOFFSB-UHFFFAOYSA-N
MW633.79 g/mol
LogP12.15
Rot. Bonds7

About 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol

3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol (PubChem CID 166775670) has the molecular formula C46H35NO2 and a molecular weight of 633.79 g/mol. Its IUPAC name is 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol.

Molecular Properties

Compound Name3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol
PubChem CID166775670
Molecular FormulaC46H35NO2
Molecular Weight633.79 g/mol
Exact Mass633.27
IUPAC Name3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol
SMILESOc1cccc(-c2ccc(N(C3=C(c4cccc5ccccc45)CCC=C3)c3cccc(O)c3-c3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C46H35NO2/c48-43-26-12-22-38(45(43)34-15-3-1-4-16-34)33-28-30-36(31-29-33)47(42-25-13-27-44(49)46(42)35-17-5-2-6-18-35)41-24-10-9-21-40(41)39-23-11-19-32-14-7-8-20-37(32)39/h1-8,10-20,22-31,48-49H,9,21H2
InChIKeyLOAQIPLNHOFFSB-UHFFFAOYSA-N
XLogP12.15
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol?
The IUPAC name of 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol (CID 166775670) is 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol.
What is the SMILES notation for 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol?
The canonical SMILES for 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol is Oc1cccc(-c2ccc(N(C3=C(c4cccc5ccccc45)CCC=C3)c3cccc(O)c3-c3ccccc3)cc2)c1-c1ccccc1.
What is the InChIKey of 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol?
The InChIKey is LOAQIPLNHOFFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35NO2/c48-43-26-12-22-38(45(43)34-15-3-1-4-16-34)33-28-30-36(31-29-33)47(42-25-13-27-44(49)46(42)35-17-5-2-6-18-35)41-24-10-9-21-40(41)39-23-11-19-32-14-7-8-20-37(32)39/h1-8,10-20,22-31,48-49H,9,21H2.
What are the key properties of 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol?
3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol has a molecular weight of 633.79 g/mol, XLogP of 12.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxy-N-(2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylanilino)phenyl]-2-phenylphenol is sourced from PubChem (CID 166775670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).