11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

C36H25N7O — CID 153411773

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

11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411773) has the molecular formula C36H25N7O and a molecular weight of 571.64 g/mol. Its IUPAC name is 11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 153411773
• Molecular Formula: C36H25N7O
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.21
• IUPAC Name: 11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Cc1cccc(C)c1-n1cnnc1-n1c2ccccc2c2ccc(Oc3ccc4c5ccccc5n5cnnc5c4c3)cc21
• InChI: InChI=1S/C36H25N7O/c1-22-8-7-9-23(2)34(22)42-21-38-40-36(42)43-32-13-6-4-11-28(32)29-17-15-25(19-33(29)43)44-24-14-16-26-27-10-3-5-12-31(27)41-20-37-39-35(41)30(26)18-24/h3-21H,1-2H3
• InChIKey: SPHAAYHCQMVURI-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 75.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411773) is 11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

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

The canonical SMILES for 11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1cccc(C)c1-n1cnnc1-n1c2ccccc2c2ccc(Oc3ccc4c5ccccc5n5cnnc5c4c3)cc21.

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

The InChIKey is SPHAAYHCQMVURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N7O/c1-22-8-7-9-23(2)34(22)42-21-38-40-36(42)43-32-13-6-4-11-28(32)29-17-15-25(19-33(29)43)44-24-14-16-26-27-10-3-5-12-31(27)41-20-37-39-35(41)30(26)18-24/h3-21H,1-2H3.

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

11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 571.64 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).