2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole

C27H29F6N4+ — CID 72740551

About 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole

2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole (PubChem CID 72740551) has the molecular formula C27H29F6N4+ and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole
• PubChem CID: 72740551
• Molecular Formula: C27H29F6N4+
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole
• SMILES: CCN1C(=CC=Cc2n(CC)c3cc(C(F)(F)F)ccc3[n+]2CC)N(CC)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C27H29F6N4/c1-5-34-20-14-12-18(26(28,29)30)16-22(20)36(7-3)24(34)10-9-11-25-35(6-2)21-15-13-19(27(31,32)33)17-23(21)37(25)8-4/h9-17H,5-8H2,1-4H3/q+1
• InChIKey: YDTSDZYAUXWEEV-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 15.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole?

The IUPAC name of 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole (CID 72740551) is 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole.

What is the SMILES notation for 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole?

The canonical SMILES for 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole is CCN1C(=CC=Cc2n(CC)c3cc(C(F)(F)F)ccc3[n+]2CC)N(CC)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole?

The InChIKey is YDTSDZYAUXWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N4/c1-5-34-20-14-12-18(26(28,29)30)16-22(20)36(7-3)24(34)10-9-11-25-35(6-2)21-15-13-19(27(31,32)33)17-23(21)37(25)8-4/h9-17H,5-8H2,1-4H3/q+1.

What are the key properties of 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole?

2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole has a molecular weight of 523.55 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 72740551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).