10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

C39H27FN6O — CID 153411711

About 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411711) has the molecular formula C39H27FN6O and a molecular weight of 614.68 g/mol. Its IUPAC name is 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 153411711
• Molecular Formula: C39H27FN6O
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.22
• IUPAC Name: 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Cc1cc(C)c(-c2nnc3c4cc(Oc5cc6c(cn5)c5ccccc5n6-c5ccccn5)c(F)cc4c4ccccc4n23)c(C)c1
• InChI: InChI=1S/C39H27FN6O/c1-22-16-23(2)37(24(3)17-22)39-44-43-38-28-19-34(30(40)18-27(28)25-10-4-7-13-32(25)46(38)39)47-36-20-33-29(21-42-36)26-11-5-6-12-31(26)45(33)35-14-8-9-15-41-35/h4-21H,1-3H3
• InChIKey: YRGDAQNFNZJWBU-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411711) is 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1cc(C)c(-c2nnc3c4cc(Oc5cc6c(cn5)c5ccccc5n6-c5ccccn5)c(F)cc4c4ccccc4n23)c(C)c1.

What is the InChIKey of 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is YRGDAQNFNZJWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27FN6O/c1-22-16-23(2)37(24(3)17-22)39-44-43-38-28-19-34(30(40)18-27(28)25-10-4-7-13-32(25)46(38)39)47-36-20-33-29(21-42-36)26-11-5-6-12-31(26)45(33)35-14-8-9-15-41-35/h4-21H,1-3H3.

What are the key properties of 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 614.68 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-fluoro-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).