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

C48H28N2O — CID 162366667

IUPAC3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)cc4o3)cc2)c1
InChIInChI=1S/C48H28N2O/c49-29-30-10-9-13-33(24-30)31-20-22-32(23-21-31)48-50-47-45(44-26-35-12-2-4-15-38(35)40-17-6-8-19-42(40)44)27-36(28-46(47)51-48)43-25-34-11-1-3-14-37(34)39-16-5-7-18-41(39)43/h1-28H
InChIKeyXVMYBBAPDSZSCN-UHFFFAOYSA-N
MW648.77 g/mol
LogP12.98
Rot. Bonds4

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

3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile (PubChem CID 162366667) has the molecular formula C48H28N2O and a molecular weight of 648.77 g/mol. Its IUPAC name is 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
PubChem CID162366667
Molecular FormulaC48H28N2O
Molecular Weight648.77 g/mol
Exact Mass648.22
IUPAC Name3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)cc4o3)cc2)c1
InChIInChI=1S/C48H28N2O/c49-29-30-10-9-13-33(24-30)31-20-22-32(23-21-31)48-50-47-45(44-26-35-12-2-4-15-38(35)40-17-6-8-19-42(40)44)27-36(28-46(47)51-48)43-25-34-11-1-3-14-37(34)39-16-5-7-18-41(39)43/h1-28H
InChIKeyXVMYBBAPDSZSCN-UHFFFAOYSA-N
XLogP12.98
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
CID 154680726
2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 137473254
6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole
CID 163809955
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-[4-[2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]phenyl]benzonitrile
CID 175190264
3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile
CID 163727625
6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-yl-2-phenyl-1,3-benzoxazole
CID 153310394
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-naphthalen-1-yl-2-phenyl-1,3-benzoxazole
CID 153310365
6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473475
2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole
CID 137473248

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile (CID 162366667) is 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)cc4o3)cc2)c1.
What is the InChIKey of 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile?
The InChIKey is XVMYBBAPDSZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O/c49-29-30-10-9-13-33(24-30)31-20-22-32(23-21-31)48-50-47-45(44-26-35-12-2-4-15-38(35)40-17-6-8-19-42(40)44)27-36(28-46(47)51-48)43-25-34-11-1-3-14-37(34)39-16-5-7-18-41(39)43/h1-28H.
What are the key properties of 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile?
3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile has a molecular weight of 648.77 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 162366667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).