11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

C39H27N5O — CID 139335575

About 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 139335575) has the molecular formula C39H27N5O and a molecular weight of 581.68 g/mol. Its IUPAC name is 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 139335575
• Molecular Formula: C39H27N5O
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.22
• IUPAC Name: 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Cc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccccc6n6cnnc6c5c4)cc3n(-c3ccccn3)c2c1
• InChI: InChI=1S/C39H27N5O/c1-24-8-7-9-25(2)38(24)26-13-16-31-32-18-15-28(22-36(32)44(35(31)20-26)37-12-5-6-19-40-37)45-27-14-17-29-30-10-3-4-11-34(30)43-23-41-42-39(43)33(29)21-27/h3-23H,1-2H3
• InChIKey: RVRFYVVLQFLOQL-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (CID 139335575) is 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccccc6n6cnnc6c5c4)cc3n(-c3ccccn3)c2c1.

What is the InChIKey of 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is RVRFYVVLQFLOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5O/c1-24-8-7-9-25(2)38(24)26-13-16-31-32-18-15-28(22-36(32)44(35(31)20-26)37-12-5-6-19-40-37)45-27-14-17-29-30-10-3-4-11-34(30)43-23-41-42-39(43)33(29)21-27/h3-23H,1-2H3.

What are the key properties of 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 581.68 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 139335575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).