6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole

C45H27N5O — CID 171459727

About 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole

6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole (PubChem CID 171459727) has the molecular formula C45H27N5O and a molecular weight of 653.75 g/mol. Its IUPAC name is 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole
• PubChem CID: 171459727
• Molecular Formula: C45H27N5O
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.22
• IUPAC Name: 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole
• SMILES: c1ccc(-c2cnc3c(ccc4cc(-c5ccc(-c6ccc7ccnnc7c6)cc5-c5ccc6nc(-c7ccccc7)oc6c5)cnc43)c2)cc1
• InChI: InChI=1S/C45H27N5O/c1-3-7-28(8-4-1)36-21-34-13-14-35-22-37(27-47-44(35)43(34)46-26-36)38-17-15-31(32-12-11-29-19-20-48-50-41(29)24-32)23-39(38)33-16-18-40-42(25-33)51-45(49-40)30-9-5-2-6-10-30/h1-27H
• InChIKey: JHOOWSPUMXXFNP-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole?

The IUPAC name of 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole (CID 171459727) is 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole.

What is the SMILES notation for 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole?

The canonical SMILES for 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole is c1ccc(-c2cnc3c(ccc4cc(-c5ccc(-c6ccc7ccnnc7c6)cc5-c5ccc6nc(-c7ccccc7)oc6c5)cnc43)c2)cc1.

What is the InChIKey of 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole?

The InChIKey is JHOOWSPUMXXFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O/c1-3-7-28(8-4-1)36-21-34-13-14-35-22-37(27-47-44(35)43(34)46-26-36)38-17-15-31(32-12-11-29-19-20-48-50-41(29)24-32)23-39(38)33-16-18-40-42(25-33)51-45(49-40)30-9-5-2-6-10-30/h1-27H.

What are the key properties of 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole?

6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole has a molecular weight of 653.75 g/mol, XLogP of 11.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 171459727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).