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

C53H49F3N4O4S — CID 171474749

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

2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate (PubChem CID 171474749) has the molecular formula C53H49F3N4O4S and a molecular weight of 901.10 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(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-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate
• PubChem CID: 171474749
• Molecular Formula: C53H49F3N4O4S
• Molecular Weight: 901.10 g/mol
• Exact Mass: 900.38
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(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)c(C([2H])([2H])[2H])c1-c1ccccc1
• InChI: InChI=1S/C52H49N4O.CHF3O3S/c1-34-32-53-50(35(2)49(34)36-17-10-9-11-18-36)56-45-22-13-12-21-43(45)44-26-25-42(31-48(44)56)57-41-20-16-19-39(30-41)54-33-55(47-24-15-14-23-46(47)54)40-28-37(51(3,4)5)27-38(29-40)52(6,7)8;2-1(3,4)8(5,6)7/h9-33H,1-8H3;(H,5,6,7)/q+1;/p-1/i1D3,2D3
• InChIKey: FTOQDMFNJQMTOQ-TXHXQZCNSA-M
• XLogP: 13.12
• TPSA: 93.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.10
LogP ≤ 5	13.12
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-3,5-bis(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-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate (CID 171474749) is 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(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-3,5-bis(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-3,5-bis(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)c(C([2H])([2H])[2H])c1-c1ccccc1.

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

The InChIKey is FTOQDMFNJQMTOQ-TXHXQZCNSA-M. The full InChI is InChI=1S/C52H49N4O.CHF3O3S/c1-34-32-53-50(35(2)49(34)36-17-10-9-11-18-36)56-45-22-13-12-21-43(45)44-26-25-42(31-48(44)56)57-41-20-16-19-39(30-41)54-33-55(47-24-15-14-23-46(47)54)40-28-37(51(3,4)5)27-38(29-40)52(6,7)8;2-1(3,4)8(5,6)7/h9-33H,1-8H3;(H,5,6,7)/q+1;/p-1/i1D3,2D3;.

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

2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate has a molecular weight of 901.10 g/mol, XLogP of 13.12, 8 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-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate is sourced from PubChem (CID 171474749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).