2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole

C48H30N2O — CID 137473254

IUPAC2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
SMILESc1cncc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc4oc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc34)cc2)c1
InChIInChI=1S/C48H30N2O/c1-2-9-36-26-37(24-19-31(36)8-1)32-17-22-35(23-18-32)48-50-47-45(34-20-15-33(16-21-34)39-11-7-25-49-30-39)28-40(29-46(47)51-48)44-27-38-10-3-4-12-41(38)42-13-5-6-14-43(42)44/h1-30H
InChIKeyIHYRBZIOJBTWNV-UHFFFAOYSA-N
MW650.78 g/mol
LogP13.02
Rot. Bonds5

About 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole

2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole (PubChem CID 137473254) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
PubChem CID137473254
Molecular FormulaC48H30N2O
Molecular Weight650.78 g/mol
Exact Mass650.24
IUPAC Name2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
SMILESc1cncc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc4oc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc34)cc2)c1
InChIInChI=1S/C48H30N2O/c1-2-9-36-26-37(24-19-31(36)8-1)32-17-22-35(23-18-32)48-50-47-45(34-20-15-33(16-21-34)39-11-7-25-49-30-39)28-40(29-46(47)51-48)44-27-38-10-3-4-12-41(38)42-13-5-6-14-43(42)44/h1-30H
InChIKeyIHYRBZIOJBTWNV-UHFFFAOYSA-N
XLogP13.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 513.02
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

2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole
CID 137473248
6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473475
4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473226
4,6-bis(3,5-diphenylphenyl)-2-pyridin-3-yl-1,3-benzoxazole;4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzoxazole;2-(4-naphthalen-1-ylphenyl)-6-phenanthren-9-yl-4-(3-pyridin-3-ylphenyl)-1,3-benzoxazole;6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-2-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3-benzoxazole
CID 158589274
2-[3,5-di(phenanthren-9-yl)phenyl]-4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 153466231
6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole
CID 163809955
3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
CID 162366667
3-[6-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
CID 155059697
6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole
CID 137473379
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-6-pyridin-3-yl-1,3-benzoxazole
CID 153310215
2-(3-naphthalen-2-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161484198
2-phenyl-4-(3-pyridin-3-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
CID 137473260

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole (CID 137473254) is 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole is c1cncc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc4oc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc34)cc2)c1.
What is the InChIKey of 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole?
The InChIKey is IHYRBZIOJBTWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-2-9-36-26-37(24-19-31(36)8-1)32-17-22-35(23-18-32)48-50-47-45(34-20-15-33(16-21-34)39-11-7-25-49-30-39)28-40(29-46(47)51-48)44-27-38-10-3-4-12-41(38)42-13-5-6-14-43(42)44/h1-30H.
What are the key properties of 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole?
2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole has a molecular weight of 650.78 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 137473254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).