5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole

C44H42N4 — CID 66805078

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole (PubChem CID 66805078) has the molecular formula C44H42N4 and a molecular weight of 626.85 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole.

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole
• PubChem CID: 66805078
• Molecular Formula: C44H42N4
• Molecular Weight: 626.85 g/mol
• Exact Mass: 626.34
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole
• SMILES: CCCCCC1(CCCCC)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C44H42N4/c1-3-5-17-29-44(30-18-6-4-2)36-25-15-13-23-33(36)34-27-28-38-39(40(34)44)35-24-14-16-26-37(35)48(38)43-46-41(31-19-9-7-10-20-31)45-42(47-43)32-21-11-8-12-22-32/h7-16,19-28H,3-6,17-18,29-30H2,1-2H3
• InChIKey: GVCCYHWFESNOQK-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.85
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole (CID 66805078) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole.

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole is CCCCCC1(CCCCC)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole?

The InChIKey is GVCCYHWFESNOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4/c1-3-5-17-29-44(30-18-6-4-2)36-25-15-13-23-33(36)34-27-28-38-39(40(34)44)35-24-14-16-26-37(35)48(38)43-46-41(31-19-9-7-10-20-31)45-42(47-43)32-21-11-8-12-22-32/h7-16,19-28H,3-6,17-18,29-30H2,1-2H3.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole has a molecular weight of 626.85 g/mol, XLogP of 11.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole is sourced from PubChem (CID 66805078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).