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

C58H37N3 — CID 129064112

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

3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129064112) has the molecular formula C58H37N3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129064112
• Molecular Formula: C58H37N3
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.30
• IUPAC Name: 3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6cccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)c6)cc5)cc4)ccc32)cc1
• InChI: InChI=1S/C58H37N3/c1-2-16-47(17-3-1)61-55-23-9-8-20-50(55)53-36-45(32-33-56(53)61)41-30-26-39(27-31-41)38-24-28-40(29-25-38)42-12-10-13-43(34-42)44-14-11-15-46(35-44)54-37-59-57-51-21-6-4-18-48(51)49-19-5-7-22-52(49)58(57)60-54/h1-37H
• InChIKey: ZBWJRPYYCZOYOD-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	15.37
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-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129064112) is 3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6cccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)c6)cc5)cc4)ccc32)cc1.

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

The InChIKey is ZBWJRPYYCZOYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3/c1-2-16-47(17-3-1)61-55-23-9-8-20-50(55)53-36-45(32-33-56(53)61)41-30-26-39(27-31-41)38-24-28-40(29-25-38)42-12-10-13-43(34-42)44-14-11-15-46(35-44)54-37-59-57-51-21-6-4-18-48(51)49-19-5-7-22-52(49)58(57)60-54/h1-37H.

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

3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 775.96 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).