5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole

C46H31N5 — CID 143626892

About 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole

5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole (PubChem CID 143626892) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole
• PubChem CID: 143626892
• Molecular Formula: C46H31N5
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.26
• IUPAC Name: 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole
• SMILES: C1=Cc2c(c3ccccc3n2-c2cccc(-c3cccc(-c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)n4)n3)n2)CN1
• InChI: InChI=1S/C46H31N5/c1-2-13-30(14-3-1)45-32-16-4-6-18-34(32)46(35-19-7-5-17-33(35)45)41-24-11-22-38(49-41)37-20-10-21-39(48-37)40-23-12-26-44(50-40)51-42-25-9-8-15-31(42)36-29-47-28-27-43(36)51/h1-28,47H,29H2
• InChIKey: QXGXAGBEPXHUGQ-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole?

The IUPAC name of 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole (CID 143626892) is 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole.

What is the SMILES notation for 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole?

The canonical SMILES for 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole is C1=Cc2c(c3ccccc3n2-c2cccc(-c3cccc(-c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)n4)n3)n2)CN1.

What is the InChIKey of 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole?

The InChIKey is QXGXAGBEPXHUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-2-13-30(14-3-1)45-32-16-4-6-18-34(32)46(35-19-7-5-17-33(35)45)41-24-11-22-38(49-41)37-20-10-21-39(48-37)40-23-12-26-44(50-40)51-42-25-9-8-15-31(42)36-29-47-28-27-43(36)51/h1-28,47H,29H2.

What are the key properties of 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole?

5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole has a molecular weight of 653.79 g/mol, XLogP of 10.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[6-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indole is sourced from PubChem (CID 143626892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).