2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C38H32N6O — CID 170513445

About 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 170513445) has the molecular formula C38H32N6O and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 170513445
• Molecular Formula: C38H32N6O
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.26
• IUPAC Name: 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)C)ccn4)c3c2)cc(-c2nc(C)nn2-c2c(C)cccc2C)c1
• InChI: InChI=1S/C38H32N6O/c1-23(2)27-16-17-40-36(20-27)43-34-13-8-7-12-32(34)33-15-14-30(22-35(33)43)45-31-19-28(18-29(21-31)39-6)38-41-26(5)42-44(38)37-24(3)10-9-11-25(37)4/h7-23H,1-5H3
• InChIKey: KDFUQYNMAQUUFK-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 62.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 170513445) is 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)C)ccn4)c3c2)cc(-c2nc(C)nn2-c2c(C)cccc2C)c1.

What is the InChIKey of 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The InChIKey is KDFUQYNMAQUUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O/c1-23(2)27-16-17-40-36(20-27)43-34-13-8-7-12-32(34)33-15-14-30(22-35(33)43)45-31-19-28(18-29(21-31)39-6)38-41-26(5)42-44(38)37-24(3)10-9-11-25(37)4/h7-23H,1-5H3.

What are the key properties of 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 588.72 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 170513445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).