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

C54H51F3N4O4S — CID 171474759

IUPAC2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cnc(-n2c3ccccc3c3ccc(Oc4ccc(C)c(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c(C([2H])([2H])[2H])c1-c1ccccc1
InChIInChI=1S/C53H51N4O.CHF3O3S/c1-34-23-24-41(30-48(34)56-33-55(46-21-15-16-22-47(46)56)40-28-38(52(4,5)6)27-39(29-40)53(7,8)9)58-42-25-26-44-43-19-13-14-20-45(43)57(49(44)31-42)51-36(3)50(35(2)32-54-51)37-17-11-10-12-18-37;2-1(3,4)8(5,6)7/h10-33H,1-9H3;(H,5,6,7)/q+1;/p-1/i2D3,3D3;
InChIKeyNAMREMACLLVMPX-HVTBMTIBSA-M
MW915.12 g/mol
LogP13.43
Rot. Bonds8

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

2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate (PubChem CID 171474759) has the molecular formula C54H51F3N4O4S and a molecular weight of 915.12 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate
PubChem CID171474759
Molecular FormulaC54H51F3N4O4S
Molecular Weight915.12 g/mol
Exact Mass914.40
IUPAC Name2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cnc(-n2c3ccccc3c3ccc(Oc4ccc(C)c(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c(C([2H])([2H])[2H])c1-c1ccccc1
InChIInChI=1S/C53H51N4O.CHF3O3S/c1-34-23-24-41(30-48(34)56-33-55(46-21-15-16-22-47(46)56)40-28-38(52(4,5)6)27-39(29-40)53(7,8)9)58-42-25-26-44-43-19-13-14-20-45(43)57(49(44)31-42)51-36(3)50(35(2)32-54-51)37-17-11-10-12-18-37;2-1(3,4)8(5,6)7/h10-33H,1-9H3;(H,5,6,7)/q+1;/p-1/i2D3,3D3;
InChIKeyNAMREMACLLVMPX-HVTBMTIBSA-M
XLogP13.43
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.12
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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

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Related Compounds

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N-(2-fluoro-5-pyridin-3-ylphenyl)-1-methyl-5-[[2-[5-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
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N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
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9-(4-tert-butyl-2-pyridinyl)-2-[4-fluoro-3-(1H-imidazol-2-yl)phenoxy]carbazole
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[2-[4-[3-(Dimethylamino)propoxy]phenyl]pyrido[1,2-a]benzimidazol-9-yl] trifluoromethanesulfonate
CID 156311902
benzonitrile;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate
CID 157088785

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-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]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate (CID 171474759) is 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-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]-4-methylphenoxy]-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]-4-methylphenoxy]-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(Oc4ccc(C)c(-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]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate?
The InChIKey is NAMREMACLLVMPX-HVTBMTIBSA-M. The full InChI is InChI=1S/C53H51N4O.CHF3O3S/c1-34-23-24-41(30-48(34)56-33-55(46-21-15-16-22-47(46)56)40-28-38(52(4,5)6)27-39(29-40)53(7,8)9)58-42-25-26-44-43-19-13-14-20-45(43)57(49(44)31-42)51-36(3)50(35(2)32-54-51)37-17-11-10-12-18-37;2-1(3,4)8(5,6)7/h10-33H,1-9H3;(H,5,6,7)/q+1;/p-1/i2D3,3D3;.
What are the key properties of 2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate?
2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate has a molecular weight of 915.12 g/mol, XLogP of 13.43, 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]-4-methylphenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole;trifluoromethanesulfonate is sourced from PubChem (CID 171474759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).