5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole

C40H27N5 — CID 118053817

About 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole

5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole (PubChem CID 118053817) has the molecular formula C40H27N5 and a molecular weight of 577.69 g/mol. Its IUPAC name is 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole
• PubChem CID: 118053817
• Molecular Formula: C40H27N5
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.23
• IUPAC Name: 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole
• SMILES: C1=Cc2c(c3ccccc3n2-c2cccc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccccn4)c3)n2)CN1
• InChI: InChI=1S/C40H27N5/c1-2-9-30-26(8-1)15-16-27-22-28(17-18-31(27)30)36-23-29(24-37(43-36)35-11-5-6-20-42-35)34-12-7-14-40(44-34)45-38-13-4-3-10-32(38)33-25-41-21-19-39(33)45/h1-24,41H,25H2
• InChIKey: KJKDATNDIBSHNY-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
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 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole?

The IUPAC name of 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole (CID 118053817) is 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole.

What is the SMILES notation for 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole?

The canonical SMILES for 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole is C1=Cc2c(c3ccccc3n2-c2cccc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccccn4)c3)n2)CN1.

What is the InChIKey of 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole?

The InChIKey is KJKDATNDIBSHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N5/c1-2-9-30-26(8-1)15-16-27-22-28(17-18-31(27)30)36-23-29(24-37(43-36)35-11-5-6-20-42-35)34-12-7-14-40(44-34)45-38-13-4-3-10-32(38)33-25-41-21-19-39(33)45/h1-24,41H,25H2.

What are the key properties of 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole?

5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole has a molecular weight of 577.69 g/mol, XLogP of 9.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole is sourced from PubChem (CID 118053817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).