3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

C41H28N6O — CID 153411405

About 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411405) has the molecular formula C41H28N6O and a molecular weight of 620.72 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 153411405
• Molecular Formula: C41H28N6O
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.23
• IUPAC Name: 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccc(Oc3ccc4c5ccccc5n(-c5ccc(C)cn5)c4c3)cc1c1nnc(-c3c(C)cccc3C)n21
• InChI: InChI=1S/C41H28N6O/c1-24-12-19-38(43-23-24)46-35-11-6-5-10-31(35)32-17-15-29(22-37(32)46)48-28-14-16-30-33-20-27(42-4)13-18-36(33)47-40(34(30)21-28)44-45-41(47)39-25(2)8-7-9-26(39)3/h5-23H,1-3H3
• InChIKey: LNDHZTJRJHDNRP-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 61.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411405) is 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is [C-]#[N+]c1ccc2c(c1)c1ccc(Oc3ccc4c5ccccc5n(-c5ccc(C)cn5)c4c3)cc1c1nnc(-c3c(C)cccc3C)n21.

What is the InChIKey of 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is LNDHZTJRJHDNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N6O/c1-24-12-19-38(43-23-24)46-35-11-6-5-10-31(35)32-17-15-29(22-37(32)46)48-28-14-16-30-33-20-27(42-4)13-18-36(33)47-40(34(30)21-28)44-45-41(47)39-25(2)8-7-9-26(39)3/h5-23H,1-3H3.

What are the key properties of 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 620.72 g/mol, XLogP of 10.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-7-isocyano-11-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).