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

C66H41N3 — CID 129064031

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

3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129064031) has the molecular formula C66H41N3 and a molecular weight of 876.08 g/mol. Its IUPAC name is 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129064031
• Molecular Formula: C66H41N3
• Molecular Weight: 876.08 g/mol
• Exact Mass: 875.33
• IUPAC Name: 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)c7ccccc67)c6ccccc56)cc4)cc32)cc1
• InChI: InChI=1S/C66H41N3/c1-2-17-47(18-3-1)69-63-28-13-12-25-58(63)59-34-33-44(40-64(59)69)42-29-31-43(32-30-42)48-35-37-56(52-21-6-4-19-50(48)52)57-38-36-49(51-20-5-7-22-53(51)57)45-15-14-16-46(39-45)62-41-67-65-60-26-10-8-23-54(60)55-24-9-11-27-61(55)66(65)68-62/h1-41H
• InChIKey: FNQNXQDEANEFBN-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.08
LogP ≤ 5	17.67
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]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129064031) is 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]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]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)c7ccccc67)c6ccccc56)cc4)cc32)cc1.

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

The InChIKey is FNQNXQDEANEFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N3/c1-2-17-47(18-3-1)69-63-28-13-12-25-58(63)59-34-33-44(40-64(59)69)42-29-31-43(32-30-42)48-35-37-56(52-21-6-4-19-50(48)52)57-38-36-49(51-20-5-7-22-53(51)57)45-15-14-16-46(39-45)62-41-67-65-60-26-10-8-23-54(60)55-24-9-11-27-61(55)66(65)68-62/h1-41H.

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

3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 876.08 g/mol, XLogP of 17.67, 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]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).