1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole

C53H48N4 — CID 123672948

About 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole

1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole (PubChem CID 123672948) has the molecular formula C53H48N4 and a molecular weight of 741.00 g/mol. Its IUPAC name is 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole
• PubChem CID: 123672948
• Molecular Formula: C53H48N4
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.39
• IUPAC Name: 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole
• SMILES: C=CC=C(C=CC)n1c(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(-c3nc5ccccc5n3C(C=CC)=CC=C)cc(C)c2-4)nc2ccccc21
• InChI: InChI=1S/C53H48N4/c1-10-18-36(19-11-2)56-47-24-16-14-22-45(47)54-50(56)34-26-27-38-39-31-43-40(32-42(39)52(6,7)41(38)29-34)49-33(5)28-35(30-44(49)53(43,8)9)51-55-46-23-15-17-25-48(46)57(51)37(20-12-3)21-13-4/h10-32H,1,3H2,2,4-9H3
• InChIKey: CPIWFQADURQNDP-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.00
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole?

The IUPAC name of 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole (CID 123672948) is 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole.

What is the SMILES notation for 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole?

The canonical SMILES for 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole is C=CC=C(C=CC)n1c(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(-c3nc5ccccc5n3C(C=CC)=CC=C)cc(C)c2-4)nc2ccccc21.

What is the InChIKey of 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole?

The InChIKey is CPIWFQADURQNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N4/c1-10-18-36(19-11-2)56-47-24-16-14-22-45(47)54-50(56)34-26-27-38-39-31-43-40(32-42(39)52(6,7)41(38)29-34)49-33(5)28-35(30-44(49)53(43,8)9)51-55-46-23-15-17-25-48(46)57(51)37(20-12-3)21-13-4/h10-32H,1,3H2,2,4-9H3.

What are the key properties of 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole?

1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole has a molecular weight of 741.00 g/mol, XLogP of 13.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hepta-1,3,5-trien-4-yl-2-[2-(1-hepta-1,3,5-trien-4-ylbenzimidazol-2-yl)-4,6,6,12,12-pentamethylindeno[1,2-b]fluoren-8-yl]benzimidazole is sourced from PubChem (CID 123672948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).