3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C62H39N3 — CID 129064045

About 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129064045) has the molecular formula C62H39N3 and a molecular weight of 826.02 g/mol. Its IUPAC name is 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129064045
• Molecular Formula: C62H39N3
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.31
• IUPAC Name: 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)cc6)c6ccccc56)cc4)cc32)cc1
• InChI: InChI=1S/C62H39N3/c1-2-15-47(16-3-1)65-59-24-11-10-21-54(59)55-34-33-45(38-60(55)65)41-27-31-43(32-28-41)49-36-35-48(50-17-4-5-18-51(49)50)42-29-25-40(26-30-42)44-13-12-14-46(37-44)58-39-63-61-56-22-8-6-19-52(56)53-20-7-9-23-57(53)62(61)64-58/h1-39H
• InChIKey: BFXKQWHJPVMQIY-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	16.52
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-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129064045) is 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)cc6)c6ccccc56)cc4)cc32)cc1.

What is the InChIKey of 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is BFXKQWHJPVMQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3/c1-2-15-47(16-3-1)65-59-24-11-10-21-54(59)55-34-33-45(38-60(55)65)41-27-31-43(32-28-41)49-36-35-48(50-17-4-5-18-51(49)50)42-29-25-40(26-30-42)44-13-12-14-46(37-44)58-39-63-61-56-22-8-6-19-52(56)53-20-7-9-23-57(53)62(61)64-58/h1-39H.

What are the key properties of 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 826.02 g/mol, XLogP of 16.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).