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)

C121H140CuF7IN8O12S2 — CID 159268412

About 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)

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) (PubChem CID 159268412) has the molecular formula C121H140CuF7IN8O12S2 and a molecular weight of 2287.07 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 159268412
• Molecular Formula: C121H140CuF7IN8O12S2
• Molecular Weight: 2287.07 g/mol
• Exact Mass: 2284.83
• IUPAC Name: 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)
• SMILES: C.CC(=O)O.CC(=O)O.CC(C)(C)c1cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.CC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(-n5cnc6ccccc65)c4)cc32)c1.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.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Cu]
• InChI: InChI=1S/C52H57N4O.C38H36N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.CH4.Cu/c1-49(2,3)34-20-23-44-43(29-34)42-22-21-41(32-47(42)56(44)48-30-35(24-25-53-48)50(4,5)6)57-40-17-15-16-38(31-40)54-33-55(46-19-14-13-18-45(46)54)39-27-36(51(7,8)9)26-37(28-39)52(10,11)12;1-37(2,3)25-14-17-33-31(20-25)30-16-15-29(23-35(30)42(33)36-21-26(18-19-39-36)38(4,5)6)43-28-11-9-10-27(22-28)41-24-40-32-12-7-8-13-34(32)41;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*2-1(3,4)8(5,6)7;1-2;;/h13-33H,1-12H3;7-24H,1-6H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;1H4;/q+1;;+1;;;;;;;/p-2/i;;;;;;;1D
• InChIKey: VMGPNJSHCJEBBH-SPKVUICESA-L
• XLogP: 28.13
• TPSA: 269.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.07
LogP ≤ 5	28.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is C.CC(=O)O.CC(=O)O.CC(C)(C)c1cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.CC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(-n5cnc6ccccc65)c4)cc32)c1.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.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Cu].

What is the InChIKey of 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)?

The InChIKey is VMGPNJSHCJEBBH-SPKVUICESA-L. The full InChI is InChI=1S/C52H57N4O.C38H36N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.CH4.Cu/c1-49(2,3)34-20-23-44-43(29-34)42-22-21-41(32-47(42)56(44)48-30-35(24-25-53-48)50(4,5)6)57-40-17-15-16-38(31-40)54-33-55(46-19-14-13-18-45(46)54)39-27-36(51(7,8)9)26-37(28-39)52(10,11)12;1-37(2,3)25-14-17-33-31(20-25)30-16-15-29(23-35(30)42(33)36-21-26(18-19-39-36)38(4,5)6)43-28-11-9-10-27(22-28)41-24-40-32-12-7-8-13-34(32)41;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*2-1(3,4)8(5,6)7;1-2;;/h13-33H,1-12H3;7-24H,1-6H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;1H4;/q+1;;+1;;;;;;;/p-2/i;;;;;;;1D;;.

What are the key properties of 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)?

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) has a molecular weight of 2287.07 g/mol, XLogP of 28.13, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 159268412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).