2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate

C52H47F3N4O4S — CID 171474741

About 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate

2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate (PubChem CID 171474741) has the molecular formula C52H47F3N4O4S and a molecular weight of 884.05 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate
• PubChem CID: 171474741
• Molecular Formula: C52H47F3N4O4S
• Molecular Weight: 884.05 g/mol
• Exact Mass: 883.35
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate
• SMILES: O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)cc1-c1ccccc1
• InChI: InChI=1S/C51H47N4O.CHF3O3S/c1-34-32-52-49(31-44(34)35-16-9-8-10-17-35)55-45-21-12-11-20-42(45)43-25-24-41(30-48(43)55)56-40-19-15-18-38(29-40)53-33-54(47-23-14-13-22-46(47)53)39-27-36(50(2,3)4)26-37(28-39)51(5,6)7;2-1(3,4)8(5,6)7/h8-33H,1-7H3;(H,5,6,7)/q+1;/p-1/i1D3
• InChIKey: HTDXQWJEBILIRX-NIIDSAIPSA-M
• XLogP: 12.81
• TPSA: 93.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.05
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate?

The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate (CID 171474741) is 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate.

What is the SMILES notation for 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate?

The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)cc1-c1ccccc1.

What is the InChIKey of 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate?

The InChIKey is HTDXQWJEBILIRX-NIIDSAIPSA-M. The full InChI is InChI=1S/C51H47N4O.CHF3O3S/c1-34-32-52-49(31-44(34)35-16-9-8-10-17-35)55-45-21-12-11-20-42(45)43-25-24-41(30-48(43)55)56-40-19-15-18-38(29-40)53-33-54(47-23-14-13-22-46(47)53)39-27-36(50(2,3)4)26-37(28-39)51(5,6)7;2-1(3,4)8(5,6)7/h8-33H,1-7H3;(H,5,6,7)/q+1;/p-1/i1D3;.

What are the key properties of 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate?

2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate has a molecular weight of 884.05 g/mol, XLogP of 12.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate is sourced from PubChem (CID 171474741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).