3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C56H35N3 — CID 129064060

About 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129064060) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129064060
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc2)cc(-c2ccc3c4ccccc4n(-c4ccc5ccccc5c4)c3c2)c1
• InChI: InChI=1S/C56H35N3/c1-2-11-43-33-45(30-28-36(43)10-1)59-53-19-8-7-16-48(53)49-31-29-44(34-54(49)59)42-13-9-12-41(32-42)39-22-20-37(21-23-39)38-24-26-40(27-25-38)52-35-57-55-50-17-5-3-14-46(50)47-15-4-6-18-51(47)56(55)58-52/h1-35H
• InChIKey: QKCZYOAWNSSWJY-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	14.85
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-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129064060) is 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc2)cc(-c2ccc3c4ccccc4n(-c4ccc5ccccc5c4)c3c2)c1.

What is the InChIKey of 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is QKCZYOAWNSSWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c1-2-11-43-33-45(30-28-36(43)10-1)59-53-19-8-7-16-48(53)49-31-29-44(34-54(49)59)42-13-9-12-41(32-42)39-22-20-37(21-23-39)38-24-26-40(27-25-38)52-35-57-55-50-17-5-3-14-46(50)47-15-4-6-18-51(47)56(55)58-52/h1-35H.

What are the key properties of 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 749.92 g/mol, XLogP of 14.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).