acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)

C134H148CuF7IN8O12S2 — CID 163609871

About acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)

acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) (PubChem CID 163609871) has the molecular formula C134H148CuF7IN8O12S2 and a molecular weight of 2451.28 g/mol. Its IUPAC name is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)
• PubChem CID: 163609871
• Molecular Formula: C134H148CuF7IN8O12S2
• Molecular Weight: 2451.28 g/mol
• Exact Mass: 2448.89
• IUPAC Name: acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)
• SMILES: CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)c2)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6cnc7ccccc76)c5)cc43)c2)c(C(C)C)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/C59H63N4O.C45H42N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.Cu/c1-37(2)41-28-50(38(3)4)57(51(29-41)39(5)6)40-26-27-60-56(30-40)63-52-21-14-13-20-48(52)49-25-24-47(35-55(49)63)64-46-19-17-18-44(34-46)61-36-62(54-23-16-15-22-53(54)61)45-32-42(58(7,8)9)31-43(33-45)59(10,11)12;1-28(2)32-22-38(29(3)4)45(39(23-32)30(5)6)31-20-21-46-44(24-31)49-41-16-9-7-14-36(41)37-19-18-35(26-43(37)49)50-34-13-11-12-33(25-34)48-27-47-40-15-8-10-17-42(40)48;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;/h13-39H,1-12H3;7-30H,1-6H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;/q+1;;+1;;;;;;/p-2/i;;;;;;;1D
• InChIKey: YLQSOGUPBCVRHA-UGXRQETCSA-L
• XLogP: 32.37
• TPSA: 269.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2451.28
LogP ≤ 5	32.37
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]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)?

The IUPAC name of acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) (CID 163609871) is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate).

What is the SMILES notation for acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)?

The canonical SMILES for acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) is CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)c2)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6cnc7ccccc76)c5)cc43)c2)c(C(C)C)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]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)?

The InChIKey is YLQSOGUPBCVRHA-UGXRQETCSA-L. The full InChI is InChI=1S/C59H63N4O.C45H42N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.Cu/c1-37(2)41-28-50(38(3)4)57(51(29-41)39(5)6)40-26-27-60-56(30-40)63-52-21-14-13-20-48(52)49-25-24-47(35-55(49)63)64-46-19-17-18-44(34-46)61-36-62(54-23-16-15-22-53(54)61)45-32-42(58(7,8)9)31-43(33-45)59(10,11)12;1-28(2)32-22-38(29(3)4)45(39(23-32)30(5)6)31-20-21-46-44(24-31)49-41-16-9-7-14-36(41)37-19-18-35(26-43(37)49)50-34-13-11-12-33(25-34)48-27-47-40-15-8-10-17-42(40)48;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;/h13-39H,1-12H3;7-30H,1-6H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;/q+1;;+1;;;;;;/p-2/i;;;;;;;1D;.

What are the key properties of acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)?

acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) has a molecular weight of 2451.28 g/mol, XLogP of 32.37, 19 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]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 163609871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).