8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole

C48H35N5 — CID 142607132

About 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole

8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole (PubChem CID 142607132) has the molecular formula C48H35N5 and a molecular weight of 681.84 g/mol. Its IUPAC name is 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole
• PubChem CID: 142607132
• Molecular Formula: C48H35N5
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.29
• IUPAC Name: 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole
• SMILES: C=C/C(=C\C=C/C)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)nc3n4-c4ccccc4C3(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C48H35N5/c1-3-5-17-33(4-2)34-26-28-36(29-27-34)45-50-44(35-18-9-6-10-19-35)51-46(52-45)37-30-31-43-41(32-37)49-47-48(38-20-11-7-12-21-38,39-22-13-8-14-23-39)40-24-15-16-25-42(40)53(43)47/h3-32H,2H2,1H3/b5-3-,33-17+
• InChIKey: BXANLRFDDYESMH-CYICIQIWSA-N
• XLogP: 11.05
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole?

The IUPAC name of 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole (CID 142607132) is 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole.

What is the SMILES notation for 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole?

The canonical SMILES for 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole is C=C/C(=C\C=C/C)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)nc3n4-c4ccccc4C3(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole?

The InChIKey is BXANLRFDDYESMH-CYICIQIWSA-N. The full InChI is InChI=1S/C48H35N5/c1-3-5-17-33(4-2)34-26-28-36(29-27-34)45-50-44(35-18-9-6-10-19-35)51-46(52-45)37-30-31-43-41(32-37)49-47-48(38-20-11-7-12-21-38,39-22-13-8-14-23-39)40-24-15-16-25-42(40)53(43)47/h3-32H,2H2,1H3/b5-3-,33-17+.

What are the key properties of 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole?

8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole has a molecular weight of 681.84 g/mol, XLogP of 11.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole is sourced from PubChem (CID 142607132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).