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

C41H26N4 — CID 59326078

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

5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole (PubChem CID 59326078) has the molecular formula C41H26N4 and a molecular weight of 574.69 g/mol. Its IUPAC name is 5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole
• PubChem CID: 59326078
• Molecular Formula: C41H26N4
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.22
• IUPAC Name: 5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole
• SMILES: c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5cnccc54)c3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)nc1
• InChI: InChI=1S/C41H26N4/c1-2-11-33-27(8-1)15-16-29-22-30(17-18-34(29)33)38-24-31(25-39(44-38)37-13-5-6-20-43-37)28-9-7-10-32(23-28)45-40-14-4-3-12-35(40)36-26-42-21-19-41(36)45/h1-26H
• InChIKey: GAIJVPIJEBRCMA-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	10.28
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 5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole?

The IUPAC name of 5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole (CID 59326078) is 5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole.

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

The canonical SMILES for 5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole is c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5cnccc54)c3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)nc1.

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

The InChIKey is GAIJVPIJEBRCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4/c1-2-11-33-27(8-1)15-16-29-22-30(17-18-34(29)33)38-24-31(25-39(44-38)37-13-5-6-20-43-37)28-9-7-10-32(23-28)45-40-14-4-3-12-35(40)36-26-42-21-19-41(36)45/h1-26H.

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

5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole has a molecular weight of 574.69 g/mol, XLogP of 10.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 59326078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).