acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

C137H140CuF4IN8O9S+ — CID 164956507

IUPACacetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCC(=O)O.CC(=O)O.Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cnc6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.Cc1cc(C)c([I+]c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Cu]
InChIInChI=1S/C61H59N4O.C47H38N4O.C23H32I.2C2H4O2.CHF3O3S.CH3F.Cu/c1-40-32-57(62-38-53(40)42-26-28-43(29-27-42)59(2,3)4)65-54-24-15-14-22-51(54)52-31-30-49(37-56(52)65)66-48-21-16-20-46(36-48)63-39-64(47-34-44(60(5,6)7)33-45(35-47)61(8,9)10)58-50(23-17-25-55(58)63)41-18-12-11-13-19-41;1-31-26-45(48-29-41(31)33-20-22-34(23-21-33)47(2,3)4)51-42-18-9-8-16-39(42)40-25-24-37(28-44(40)51)52-36-15-10-14-35(27-36)50-30-49-46-38(17-11-19-43(46)50)32-12-6-5-7-13-32;1-15-10-16(2)21(17(3)11-15)24-20-13-18(22(4,5)6)12-19(14-20)23(7,8)9;2*1-2(3)4;2-1(3,4)8(5,6)7;1-2;/h11-39H,1-10H3;5-30H,1-4H3;10-14H,1-9H3;2*1H3,(H,3,4);(H,5,6,7);1H3;/q+1;;+1;;;;;/p-1/i;;;;;;1D;
InChIKeyLJVMOCOTCAHWQB-IDEIXCOCSA-M
MW2342.19 g/mol
LogP32.13
Rot. Bonds15

About acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 164956507) has the molecular formula C137H140CuF4IN8O9S+ and a molecular weight of 2342.19 g/mol. Its IUPAC name is acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameacetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID164956507
Molecular FormulaC137H140CuF4IN8O9S+
Molecular Weight2342.19 g/mol
Exact Mass2339.88
IUPAC Nameacetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCC(=O)O.CC(=O)O.Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cnc6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.Cc1cc(C)c([I+]c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Cu]
InChIInChI=1S/C61H59N4O.C47H38N4O.C23H32I.2C2H4O2.CHF3O3S.CH3F.Cu/c1-40-32-57(62-38-53(40)42-26-28-43(29-27-42)59(2,3)4)65-54-24-15-14-22-51(54)52-31-30-49(37-56(52)65)66-48-21-16-20-46(36-48)63-39-64(47-34-44(60(5,6)7)33-45(35-47)61(8,9)10)58-50(23-17-25-55(58)63)41-18-12-11-13-19-41;1-31-26-45(48-29-41(31)33-20-22-34(23-21-33)47(2,3)4)51-42-18-9-8-16-39(42)40-25-24-37(28-44(40)51)52-36-15-10-14-35(27-36)50-30-49-46-38(17-11-19-43(46)50)32-12-6-5-7-13-32;1-15-10-16(2)21(17(3)11-15)24-20-13-18(22(4,5)6)12-19(14-20)23(7,8)9;2*1-2(3)4;2-1(3,4)8(5,6)7;1-2;/h11-39H,1-10H3;5-30H,1-4H3;10-14H,1-9H3;2*1H3,(H,3,4);(H,5,6,7);1H3;/q+1;;+1;;;;;/p-1/i;;;;;;1D;
InChIKeyLJVMOCOTCAHWQB-IDEIXCOCSA-M
XLogP32.13
TPSA212.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002342.19
LogP ≤ 532.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate with MolForge

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Related Compounds

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
Acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)
CID 158697555
Acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate)
CID 158837775
benzonitrile;2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate
CID 159031662
Acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-7-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole;2-tert-butyl-7-[3-[3-(3-tert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;methane;bis(trifluoromethanesulfonate)
CID 159072975
Acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate)
CID 159268412
Acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene
CID 159315229
Acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene
CID 159697544
2-[3-[3-[3,5-Bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate
CID 159700270
benzonitrile;2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate
CID 159734892
Acetyl acetate;2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;1-tert-butyl-3-iodobenzene;(3-tert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene
CID 160330894
benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate
CID 161477081

Frequently Asked Questions

What is the IUPAC name of acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (CID 164956507) is acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is CC(=O)O.CC(=O)O.Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cnc6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.Cc1cc(C)c([I+]c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Cu].
What is the InChIKey of acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is LJVMOCOTCAHWQB-IDEIXCOCSA-M. The full InChI is InChI=1S/C61H59N4O.C47H38N4O.C23H32I.2C2H4O2.CHF3O3S.CH3F.Cu/c1-40-32-57(62-38-53(40)42-26-28-43(29-27-42)59(2,3)4)65-54-24-15-14-22-51(54)52-31-30-49(37-56(52)65)66-48-21-16-20-46(36-48)63-39-64(47-34-44(60(5,6)7)33-45(35-47)61(8,9)10)58-50(23-17-25-55(58)63)41-18-12-11-13-19-41;1-31-26-45(48-29-41(31)33-20-22-34(23-21-33)47(2,3)4)51-42-18-9-8-16-39(42)40-25-24-37(28-44(40)51)52-36-15-10-14-35(27-36)50-30-49-46-38(17-11-19-43(46)50)32-12-6-5-7-13-32;1-15-10-16(2)21(17(3)11-15)24-20-13-18(22(4,5)6)12-19(14-20)23(7,8)9;2*1-2(3)4;2-1(3,4)8(5,6)7;1-2;/h11-39H,1-10H3;5-30H,1-4H3;10-14H,1-9H3;2*1H3,(H,3,4);(H,5,6,7);1H3;/q+1;;+1;;;;;/p-1/i;;;;;;1D;.
What are the key properties of acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 2342.19 g/mol, XLogP of 32.13, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenylbenzimidazol-3-ium-1-yl]phenoxy]carbazole;9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-(4-phenylbenzimidazol-1-yl)phenoxy]carbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 164956507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).