3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole

C43H39N7 — CID 162659787

About 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole

3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole (PubChem CID 162659787) has the molecular formula C43H39N7 and a molecular weight of 653.83 g/mol. Its IUPAC name is 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole.

Molecular Properties

• Compound Name: 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole
• PubChem CID: 162659787
• Molecular Formula: C43H39N7
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.33
• IUPAC Name: 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole
• SMILES: CCCCCCCCn1c2ccccc2c2cc(-c3cn(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)nn3)ccc21
• InChI: InChI=1S/C43H39N7/c1-2-3-4-5-6-13-26-49-42-17-8-7-14-35(42)36-27-32(20-23-43(36)49)41-30-50(48-47-41)34-21-18-31(19-22-34)33-28-39(37-15-9-11-24-44-37)46-40(29-33)38-16-10-12-25-45-38/h7-12,14-25,27-30H,2-6,13,26H2,1H3
• InChIKey: LUZKTTOACRNDMV-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole?

The IUPAC name of 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole (CID 162659787) is 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole.

What is the SMILES notation for 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole?

The canonical SMILES for 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole is CCCCCCCCn1c2ccccc2c2cc(-c3cn(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)nn3)ccc21.

What is the InChIKey of 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole?

The InChIKey is LUZKTTOACRNDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N7/c1-2-3-4-5-6-13-26-49-42-17-8-7-14-35(42)36-27-32(20-23-43(36)49)41-30-50(48-47-41)34-21-18-31(19-22-34)33-28-39(37-15-9-11-24-44-37)46-40(29-33)38-16-10-12-25-45-38/h7-12,14-25,27-30H,2-6,13,26H2,1H3.

What are the key properties of 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole?

3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole has a molecular weight of 653.83 g/mol, XLogP of 10.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole is sourced from PubChem (CID 162659787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).