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

C40H25N5 — CID 59480401

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

9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole (PubChem CID 59480401) has the molecular formula C40H25N5 and a molecular weight of 575.68 g/mol. Its IUPAC name is 9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole
• PubChem CID: 59480401
• Molecular Formula: C40H25N5
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.21
• IUPAC Name: 9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole
• SMILES: c1cc(-c2ccc3c(ccc4ccccc43)c2)nc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccncc54)n3)n2)c1
• InChI: InChI=1S/C40H25N5/c1-2-9-29-26(8-1)18-19-27-24-28(20-21-30(27)29)33-11-5-12-34(42-33)35-13-6-14-36(43-35)37-15-7-17-40(44-37)45-38-16-4-3-10-31(38)32-22-23-41-25-39(32)45/h1-25H
• InChIKey: BYSNLQDLERFBJE-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole (CID 59480401) is 9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole.

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

The canonical SMILES for 9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole is c1cc(-c2ccc3c(ccc4ccccc43)c2)nc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccncc54)n3)n2)c1.

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

The InChIKey is BYSNLQDLERFBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5/c1-2-9-29-26(8-1)18-19-27-24-28(20-21-30(27)29)33-11-5-12-34(42-33)35-13-6-14-36(43-35)37-15-7-17-40(44-37)45-38-16-4-3-10-31(38)32-22-23-41-25-39(32)45/h1-25H.

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

9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole has a molecular weight of 575.68 g/mol, XLogP of 9.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[6-(6-phenanthren-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole is sourced from PubChem (CID 59480401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).