9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole

C47H30N4 — CID 59326049

About 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole

9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole (PubChem CID 59326049) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole
• PubChem CID: 59326049
• Molecular Formula: C47H30N4
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.25
• IUPAC Name: 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4ccc(-n5c6ccccc6c6cccnc65)cc4)n3)nc2)cc1
• InChI: InChI=1S/C47H30N4/c1-2-11-31(12-3-1)34-22-25-43(49-30-34)45-29-35(42-27-33-13-4-5-14-37(33)38-15-6-7-16-39(38)42)28-44(50-45)32-20-23-36(24-21-32)51-46-19-9-8-17-40(46)41-18-10-26-48-47(41)51/h1-30H
• InChIKey: YJAXQBCWFTWFFZ-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole?

The IUPAC name of 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole (CID 59326049) is 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole.

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

The canonical SMILES for 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole is c1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4ccc(-n5c6ccccc6c6cccnc65)cc4)n3)nc2)cc1.

What is the InChIKey of 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole?

The InChIKey is YJAXQBCWFTWFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-2-11-31(12-3-1)34-22-25-43(49-30-34)45-29-35(42-27-33-13-4-5-14-37(33)38-15-6-7-16-39(38)42)28-44(50-45)32-20-23-36(24-21-32)51-46-19-9-8-17-40(46)41-18-10-26-48-47(41)51/h1-30H.

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

9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole has a molecular weight of 650.79 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-phenanthren-9-yl-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 59326049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).