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)

C113H124CuF7IN8O12S2 — CID 159072975

About 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)

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) (PubChem CID 159072975) has the molecular formula C113H124CuF7IN8O12S2 and a molecular weight of 2174.86 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 159072975
• Molecular Formula: C113H124CuF7IN8O12S2
• Molecular Weight: 2174.86 g/mol
• Exact Mass: 2172.71
• IUPAC Name: 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)
• SMILES: C.CC(=O)O.CC(=O)O.CC(C)(C)c1cccc(-[n+]2cn(-c3cccc(Oc4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(-n5cnc6ccccc65)c4)ccc3c3ccc(C(C)(C)C)cc32)c1.Cc1cc(C)c([I+]c2cccc(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/C48H49N4O.C38H36N4O.C19H24I.2C2H4O2.2CHF3O3S.CH3F.CH4.Cu/c1-46(2,3)32-14-12-15-35(26-32)50-31-51(42-19-11-10-18-41(42)50)36-16-13-17-37(29-36)53-38-21-23-40-39-22-20-33(47(4,5)6)27-43(39)52(44(40)30-38)45-28-34(24-25-49-45)48(7,8)9;1-37(2,3)25-14-16-30-31-17-15-29(23-35(31)42(34(30)20-25)36-21-26(18-19-39-36)38(4,5)6)43-28-11-9-10-27(22-28)41-24-40-32-12-7-8-13-33(32)41;1-13-10-14(2)18(15(3)11-13)20-17-9-7-8-16(12-17)19(4,5)6;2*1-2(3)4;2*2-1(3,4)8(5,6)7;1-2;;/h10-31H,1-9H3;7-24H,1-6H3;7-12H,1-6H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;1H4;/q+1;;+1;;;;;;;/p-2/i;;;;;;;1D
• InChIKey: OSWHQEMWFTZORU-SPKVUICESA-L
• XLogP: 25.53
• TPSA: 269.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2174.86
LogP ≤ 5	25.53
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]-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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is C.CC(=O)O.CC(=O)O.CC(C)(C)c1cccc(-[n+]2cn(-c3cccc(Oc4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(-n5cnc6ccccc65)c4)ccc3c3ccc(C(C)(C)C)cc32)c1.Cc1cc(C)c([I+]c2cccc(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]-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)?

The InChIKey is OSWHQEMWFTZORU-SPKVUICESA-L. The full InChI is InChI=1S/C48H49N4O.C38H36N4O.C19H24I.2C2H4O2.2CHF3O3S.CH3F.CH4.Cu/c1-46(2,3)32-14-12-15-35(26-32)50-31-51(42-19-11-10-18-41(42)50)36-16-13-17-37(29-36)53-38-21-23-40-39-22-20-33(47(4,5)6)27-43(39)52(44(40)30-38)45-28-34(24-25-49-45)48(7,8)9;1-37(2,3)25-14-16-30-31-17-15-29(23-35(31)42(34(30)20-25)36-21-26(18-19-39-36)38(4,5)6)43-28-11-9-10-27(22-28)41-24-40-32-12-7-8-13-33(32)41;1-13-10-14(2)18(15(3)11-13)20-17-9-7-8-16(12-17)19(4,5)6;2*1-2(3)4;2*2-1(3,4)8(5,6)7;1-2;;/h10-31H,1-9H3;7-24H,1-6H3;7-12H,1-6H3;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]-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)?

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) has a molecular weight of 2174.86 g/mol, XLogP of 25.53, 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]-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) is sourced from PubChem (CID 159072975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).