3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine

C66H40N2O — CID 129063494

About 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine

3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine (PubChem CID 129063494) has the molecular formula C66H40N2O and a molecular weight of 877.06 g/mol. Its IUPAC name is 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine
• PubChem CID: 129063494
• Molecular Formula: C66H40N2O
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.31
• IUPAC Name: 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)cc2)cc(-c2cnc3c4ccc(-c5ccc6ccccc6c5)cc4c4cc(-c5ccc6ccccc6c5)ccc4c3n2)c1
• InChI: InChI=1S/C66H40N2O/c1-3-12-45-34-49(28-26-41(45)10-1)51-30-32-57-60(38-51)61-39-52(50-29-27-42-11-2-4-13-46(42)35-50)31-33-58(61)65-64(57)67-40-62(68-65)54-17-8-15-48(37-54)44-24-22-43(23-25-44)47-14-7-16-53(36-47)55-19-9-20-59-56-18-5-6-21-63(56)69-66(55)59/h1-40H
• InChIKey: KQNXOCDTZDEWPY-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine (CID 129063494) is 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)cc2)cc(-c2cnc3c4ccc(-c5ccc6ccccc6c5)cc4c4cc(-c5ccc6ccccc6c5)ccc4c3n2)c1.

What is the InChIKey of 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine?

The InChIKey is KQNXOCDTZDEWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2O/c1-3-12-45-34-49(28-26-41(45)10-1)51-30-32-57-60(38-51)61-39-52(50-29-27-42-11-2-4-13-46(42)35-50)31-33-58(61)65-64(57)67-40-62(68-65)54-17-8-15-48(37-54)44-24-22-43(23-25-44)47-14-7-16-53(36-47)55-19-9-20-59-56-18-5-6-21-63(56)69-66(55)59/h1-40H.

What are the key properties of 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine?

3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine has a molecular weight of 877.06 g/mol, XLogP of 18.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).