3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile

C33H22N2O — CID 163727625

IUPAC3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc(O)c2N)c1
InChIInChI=1S/C33H22N2O/c34-20-21-6-5-8-24(16-21)31-18-26(19-32(36)33(31)35)22-12-14-23(15-13-22)30-17-25-7-1-2-9-27(25)28-10-3-4-11-29(28)30/h1-19,36H,35H2
InChIKeyKWYCBRNWKJUQAS-UHFFFAOYSA-N
MW462.55 g/mol
LogP8.15
Rot. Bonds3

About 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile

3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile (PubChem CID 163727625) has the molecular formula C33H22N2O and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile
PubChem CID163727625
Molecular FormulaC33H22N2O
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Name3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc(O)c2N)c1
InChIInChI=1S/C33H22N2O/c34-20-21-6-5-8-24(16-21)31-18-26(19-32(36)33(31)35)22-12-14-23(15-13-22)30-17-25-7-1-2-9-27(25)28-10-3-4-11-29(28)30/h1-19,36H,35H2
InChIKeyKWYCBRNWKJUQAS-UHFFFAOYSA-N
XLogP8.15
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
CID 155059697
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile
CID 155067693
3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
CID 162366667
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
CID 89027034
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile
CID 89036160
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile?
The IUPAC name of 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile (CID 163727625) is 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc(O)c2N)c1.
What is the InChIKey of 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile?
The InChIKey is KWYCBRNWKJUQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O/c34-20-21-6-5-8-24(16-21)31-18-26(19-32(36)33(31)35)22-12-14-23(15-13-22)30-17-25-7-1-2-9-27(25)28-10-3-4-11-29(28)30/h1-19,36H,35H2.
What are the key properties of 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile?
3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile has a molecular weight of 462.55 g/mol, XLogP of 8.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 163727625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).