12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole

C39H28N6 — CID 163432923

About 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole

12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole (PubChem CID 163432923) has the molecular formula C39H28N6 and a molecular weight of 580.70 g/mol. Its IUPAC name is 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole
• PubChem CID: 163432923
• Molecular Formula: C39H28N6
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.24
• IUPAC Name: 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole
• SMILES: C=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccn5)c4c32)n1
• InChI: InChI=1S/C39H28N6/c1-3-4-6-15-26(2)37-41-38(27-16-7-5-8-17-27)43-39(42-37)45-33-21-12-10-19-29(33)31-24-23-30-28-18-9-11-20-32(28)44(35(30)36(31)45)34-22-13-14-25-40-34/h3-25H,1H2,2H3/b6-4-,26-15+
• InChIKey: ASAUSCJUMLKVIO-KDNZLOOTSA-N
• XLogP: 9.27
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole?

The IUPAC name of 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole (CID 163432923) is 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole is C=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccn5)c4c32)n1.

What is the InChIKey of 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole?

The InChIKey is ASAUSCJUMLKVIO-KDNZLOOTSA-N. The full InChI is InChI=1S/C39H28N6/c1-3-4-6-15-26(2)37-41-38(27-16-7-5-8-17-27)43-39(42-37)45-33-21-12-10-19-29(33)31-24-23-30-28-18-9-11-20-32(28)44(35(30)36(31)45)34-22-13-14-25-40-34/h3-25H,1H2,2H3/b6-4-,26-15+.

What are the key properties of 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole?

12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole has a molecular weight of 580.70 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole is sourced from PubChem (CID 163432923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).