3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine

C59H37N3 — CID 176622478

About 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622478) has the molecular formula C59H37N3 and a molecular weight of 787.97 g/mol. Its IUPAC name is 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 176622478
• Molecular Formula: C59H37N3
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.30
• IUPAC Name: 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3)c2)cc1
• InChI: InChI=1S/C59H37N3/c1-3-16-38(17-4-1)40-21-15-22-41(30-40)43-35-55(39-18-5-2-6-19-39)61-56(36-43)45-31-44(54-34-42-20-7-8-23-47(42)48-24-9-10-27-51(48)54)32-46(33-45)57-37-60-58-52-28-13-11-25-49(52)50-26-12-14-29-53(50)59(58)62-57/h1-37H
• InChIKey: LVPBPUYNHDZQSO-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	15.64
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-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine (CID 176622478) is 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3)c2)cc1.

What is the InChIKey of 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is LVPBPUYNHDZQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3/c1-3-16-38(17-4-1)40-21-15-22-41(30-40)43-35-55(39-18-5-2-6-19-39)61-56(36-43)45-31-44(54-34-42-20-7-8-23-47(42)48-24-9-10-27-51(48)54)32-46(33-45)57-37-60-58-52-28-13-11-25-49(52)50-26-12-14-29-53(50)59(58)62-57/h1-37H.

What are the key properties of 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 787.97 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).