3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile

C46H28N2O — CID 155059697

IUPAC3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc3oc(-c4ccc(-c5ccccc5)cc4)nc23)c1
InChIInChI=1S/C46H28N2O/c47-29-30-9-8-13-36(25-30)43-27-38(28-44-45(43)48-46(49-44)35-23-19-32(20-24-35)31-10-2-1-3-11-31)33-17-21-34(22-18-33)42-26-37-12-4-5-14-39(37)40-15-6-7-16-41(40)42/h1-28H
InChIKeyGDIUUOAUPMZZLN-UHFFFAOYSA-N
MW624.74 g/mol
LogP12.34
Rot. Bonds5

About 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile

3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile (PubChem CID 155059697) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
PubChem CID155059697
Molecular FormulaC46H28N2O
Molecular Weight624.74 g/mol
Exact Mass624.22
IUPAC Name3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc3oc(-c4ccc(-c5ccccc5)cc4)nc23)c1
InChIInChI=1S/C46H28N2O/c47-29-30-9-8-13-36(25-30)43-27-38(28-44-45(43)48-46(49-44)35-23-19-32(20-24-35)31-10-2-1-3-11-31)33-17-21-34(22-18-33)42-26-37-12-4-5-14-39(37)40-15-6-7-16-41(40)42/h1-28H
InChIKeyGDIUUOAUPMZZLN-UHFFFAOYSA-N
XLogP12.34
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile 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

3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
CID 162366667
3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
CID 154680726
6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole
CID 163809955
3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile
CID 163727625
4-[4-[2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]phenyl]benzonitrile
CID 175190264
2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 137473254
6-(3-dibenzofuran-4-ylphenyl)-2,4-bis(4-phenylphenyl)-1,3-benzoxazole
CID 137473418
2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole
CID 137473248
4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile
CID 163552093
4-phenanthren-9-ylbenzonitrile
CID 89027020
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile?
The IUPAC name of 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile (CID 155059697) is 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile?
The canonical SMILES for 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc3oc(-c4ccc(-c5ccccc5)cc4)nc23)c1.
What is the InChIKey of 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile?
The InChIKey is GDIUUOAUPMZZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c47-29-30-9-8-13-36(25-30)43-27-38(28-44-45(43)48-46(49-44)35-23-19-32(20-24-35)31-10-2-1-3-11-31)33-17-21-34(22-18-33)42-26-37-12-4-5-14-39(37)40-15-6-7-16-41(40)42/h1-28H.
What are the key properties of 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile?
3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile has a molecular weight of 624.74 g/mol, XLogP of 12.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile is sourced from PubChem (CID 155059697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).