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

C56H35N3 — CID 129064095

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

3-[3-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129064095) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 3-[3-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129064095
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 3-[3-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2cccc(-c3ccc4c5ccccc5n(-c5cccc6ccccc56)c4c3)c2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
• InChI: InChI=1S/C56H35N3/c1-2-21-44-36(13-1)14-12-28-52(44)59-53-27-8-7-24-47(53)48-30-29-42(34-54(48)59)40-18-10-16-38(32-40)37-15-9-17-39(31-37)41-19-11-20-43(33-41)51-35-57-55-49-25-5-3-22-45(49)46-23-4-6-26-50(46)56(55)58-51/h1-35H
• InChIKey: CBEHRMJIHJLGSA-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-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129064095) is 3-[3-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[3-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3ccc4c5ccccc5n(-c5cccc6ccccc56)c4c3)c2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.

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

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

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

3-[3-[3-[3-(9-naphthalen-1-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-[3-[3-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).