2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C39H34N6O — CID 155636086

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

2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 155636086) has the molecular formula C39H34N6O and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 155636086
• Molecular Formula: C39H34N6O
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.28
• IUPAC Name: 2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-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)cc(C)cc2C)c1
• InChI: InChI=1S/C39H34N6O/c1-23(2)28-14-15-41-37(20-28)44-35-11-9-8-10-33(35)34-13-12-31(22-36(34)44)46-32-19-29(18-30(21-32)40-7)39-42-27(6)43-45(39)38-25(4)16-24(3)17-26(38)5/h8-23H,1-6H3
• InChIKey: CJEDBHYAGHCFAZ-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 62.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	10.13
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-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 155636086) is 2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-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)cc(C)cc2C)c1.

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

The InChIKey is CJEDBHYAGHCFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N6O/c1-23(2)28-14-15-41-37(20-28)44-35-11-9-8-10-33(35)34-13-12-31(22-36(34)44)46-32-19-29(18-30(21-32)40-7)39-42-27(6)43-45(39)38-25(4)16-24(3)17-26(38)5/h8-23H,1-6H3.

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

2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 602.74 g/mol, XLogP of 10.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 155636086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).