2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole

C58H35N5O — CID 58480051

About 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole

2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole (PubChem CID 58480051) has the molecular formula C58H35N5O and a molecular weight of 817.95 g/mol. Its IUPAC name is 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole
• PubChem CID: 58480051
• Molecular Formula: C58H35N5O
• Molecular Weight: 817.95 g/mol
• Exact Mass: 817.28
• IUPAC Name: 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole
• SMILES: c1ccc(-n2c(-c3ccc(-c4cc(-c5c6ccccc6c(-c6nc7ccccc7o6)c6ccccc56)cc(-c5cc6cccnc6c6ncccc56)c4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C58H35N5O/c1-2-15-42(16-3-1)63-51-24-10-8-22-49(51)61-57(63)37-28-26-36(27-29-37)39-32-40(48-35-38-14-12-30-59-55(38)56-47(48)21-13-31-60-56)34-41(33-39)53-43-17-4-6-19-45(43)54(46-20-7-5-18-44(46)53)58-62-50-23-9-11-25-52(50)64-58/h1-35H
• InChIKey: QGTAZLUMQXUVAA-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.95
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole?

The IUPAC name of 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole (CID 58480051) is 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole is c1ccc(-n2c(-c3ccc(-c4cc(-c5c6ccccc6c(-c6nc7ccccc7o6)c6ccccc56)cc(-c5cc6cccnc6c6ncccc56)c4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole?

The InChIKey is QGTAZLUMQXUVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5O/c1-2-15-42(16-3-1)63-51-24-10-8-22-49(51)61-57(63)37-28-26-36(27-29-37)39-32-40(48-35-38-14-12-30-59-55(38)56-47(48)21-13-31-60-56)34-41(33-39)53-43-17-4-6-19-45(43)54(46-20-7-5-18-44(46)53)58-62-50-23-9-11-25-52(50)64-58/h1-35H.

What are the key properties of 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole?

2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole has a molecular weight of 817.95 g/mol, XLogP of 14.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[3-(1,10-phenanthrolin-5-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]anthracen-9-yl]-1,3-benzoxazole is sourced from PubChem (CID 58480051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).