2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole

C50H30N2O — CID 164840399

About 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole

2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (PubChem CID 164840399) has the molecular formula C50H30N2O and a molecular weight of 674.80 g/mol. Its IUPAC name is 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 164840399
• Molecular Formula: C50H30N2O
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.24
• IUPAC Name: 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2cc(-c3c4ccccc4c(-c4ccc5c(ccc6ccc7nc(-c8ccccc8)oc7c65)c4)c4ccccc34)c3ccccc3n2)cc1
• InChI: InChI=1S/C50H30N2O/c1-3-13-31(14-4-1)45-30-42(37-17-11-12-22-43(37)51-45)48-40-20-9-7-18-38(40)46(39-19-8-10-21-41(39)48)35-25-27-36-34(29-35)24-23-32-26-28-44-49(47(32)36)53-50(52-44)33-15-5-2-6-16-33/h1-30H
• InChIKey: YDVKPLVLDAWWEX-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (CID 164840399) is 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2cc(-c3c4ccccc4c(-c4ccc5c(ccc6ccc7nc(-c8ccccc8)oc7c65)c4)c4ccccc34)c3ccccc3n2)cc1.

What is the InChIKey of 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The InChIKey is YDVKPLVLDAWWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O/c1-3-13-31(14-4-1)45-30-42(37-17-11-12-22-43(37)51-45)48-40-20-9-7-18-38(40)46(39-19-8-10-21-41(39)48)35-25-27-36-34(29-35)24-23-32-26-28-44-49(47(32)36)53-50(52-44)33-15-5-2-6-16-33/h1-30H.

What are the key properties of 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole has a molecular weight of 674.80 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[10-(2-phenylquinolin-4-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 164840399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).