3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine

C60H37N3 — CID 129063995

About 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063995) has the molecular formula C60H37N3 and a molecular weight of 799.98 g/mol. Its IUPAC name is 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063995
• Molecular Formula: C60H37N3
• Molecular Weight: 799.98 g/mol
• Exact Mass: 799.30
• IUPAC Name: 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4cccc5c(-c6ccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)c7ccccc67)cccc45)cc32)cc1
• InChI: InChI=1S/C60H37N3/c1-2-17-41(18-3-1)63-57-30-11-10-23-52(57)53-32-31-39(36-58(53)63)42-26-13-28-47-45(42)27-14-29-48(47)51-34-33-43(44-19-4-5-20-46(44)51)38-15-12-16-40(35-38)56-37-61-59-54-24-8-6-21-49(54)50-22-7-9-25-55(50)60(59)62-56/h1-37H
• InChIKey: WBTJPMVDECZLPZ-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.98
LogP ≤ 5	16.01
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-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063995) is 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3ccc(-c4cccc5c(-c6ccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)c7ccccc67)cccc45)cc32)cc1.

What is the InChIKey of 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is WBTJPMVDECZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3/c1-2-17-41(18-3-1)63-57-30-11-10-23-52(57)53-32-31-39(36-58(53)63)42-26-13-28-47-45(42)27-14-29-48(47)51-34-33-43(44-19-4-5-20-46(44)51)38-15-12-16-40(35-38)56-37-61-59-54-24-8-6-21-49(54)50-22-7-9-25-55(50)60(59)62-56/h1-37H.

What are the key properties of 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 799.98 g/mol, XLogP of 16.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).