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

C56H35N3 — CID 129064044

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

3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129064044) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129064044
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4cccc(-c5ccc(-c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)c6ccccc56)c4)cc32)cc1
• InChI: InChI=1S/C56H35N3/c1-2-18-41(19-3-1)59-53-27-11-10-24-48(53)49-29-28-37(34-54(49)59)36-14-12-15-38(32-36)42-30-31-43(45-21-5-4-20-44(42)45)39-16-13-17-40(33-39)52-35-57-55-50-25-8-6-22-46(50)47-23-7-9-26-51(47)56(55)58-52/h1-35H
• InChIKey: IIVDYJNMRAKLAK-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-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129064044) is 3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3ccc(-c4cccc(-c5ccc(-c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)c6ccccc56)c4)cc32)cc1.

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

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

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

3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]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-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).