9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole

C53H32N4O — CID 135253542

About 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole

9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole (PubChem CID 135253542) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 135253542
• Molecular Formula: C53H32N4O
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.26
• IUPAC Name: 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6nc(-c7ccc8c9c%10ccccc%10ccc9n(-c9ccccc9)c8c7)oc6c54)c3)n2)cc1
• InChI: InChI=1S/C53H32N4O/c1-4-13-34(14-5-1)45-32-46(35-15-6-2-7-16-35)55-52(54-45)38-22-26-42-37(30-38)21-20-36-24-28-44-51(49(36)42)58-53(56-44)39-23-27-43-48(31-39)57(40-17-8-3-9-18-40)47-29-25-33-12-10-11-19-41(33)50(43)47/h1-32H
• InChIKey: PHOYVNNBOGFLAZ-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole (CID 135253542) is 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6nc(-c7ccc8c9c%10ccccc%10ccc9n(-c9ccccc9)c8c7)oc6c54)c3)n2)cc1.

What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole?

The InChIKey is PHOYVNNBOGFLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c1-4-13-34(14-5-1)45-32-46(35-15-6-2-7-16-35)55-52(54-45)38-22-26-42-37(30-38)21-20-36-24-28-44-51(49(36)42)58-53(56-44)39-23-27-43-48(31-39)57(40-17-8-3-9-18-40)47-29-25-33-12-10-11-19-41(33)50(43)47/h1-32H.

What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole?

9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole has a molecular weight of 740.87 g/mol, XLogP of 13.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylbenzo[g]carbazol-9-yl)naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 135253542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).