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

C53H32N2O — CID 164840362

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

2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (PubChem CID 164840362) has the molecular formula C53H32N2O and a molecular weight of 712.85 g/mol. Its IUPAC name is 2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 164840362
• Molecular Formula: C53H32N2O
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.25
• IUPAC Name: 2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2nc3ccc4ccc5ccc(-c6c7ccccc7cc7c(-c8cccc9c%10ccccc%10n(-c%10ccccc%10)c89)cccc67)cc5c4c3o2)cc1
• InChI: InChI=1S/C53H32N2O/c1-3-13-35(14-4-1)53-54-47-30-29-34-27-25-33-26-28-37(32-45(33)50(34)52(47)56-53)49-39-18-8-7-15-36(39)31-46-40(20-11-21-42(46)49)43-22-12-23-44-41-19-9-10-24-48(41)55(51(43)44)38-16-5-2-6-17-38/h1-32H
• InChIKey: GTEIFZPMVJXFBH-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	14.54
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-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (CID 164840362) is 2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

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

The canonical SMILES for 2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2nc3ccc4ccc5ccc(-c6c7ccccc7cc7c(-c8cccc9c%10ccccc%10n(-c%10ccccc%10)c89)cccc67)cc5c4c3o2)cc1.

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

The InChIKey is GTEIFZPMVJXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O/c1-3-13-35(14-4-1)53-54-47-30-29-34-27-25-33-26-28-37(32-45(33)50(34)52(47)56-53)49-39-18-8-7-15-36(39)31-46-40(20-11-21-42(46)49)43-22-12-23-44-41-19-9-10-24-48(41)55(51(43)44)38-16-5-2-6-17-38/h1-32H.

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

2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole has a molecular weight of 712.85 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 164840362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).