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

C118H116CuF7IN8O12S2 — CID 164955755

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

acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) (PubChem CID 164955755) has the molecular formula C118H116CuF7IN8O12S2 and a molecular weight of 2236.91 g/mol. Its IUPAC name is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-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-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)
• PubChem CID: 164955755
• Molecular Formula: C118H116CuF7IN8O12S2
• Molecular Weight: 2236.91 g/mol
• Exact Mass: 2234.71
• IUPAC Name: acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)
• SMILES: CC(=O)O.CC(=O)O.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.[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)cc2C)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6cnc7ccccc76)c5)cc43)cc2C)c([2H])c1[2H].[Cu]
• InChI: InChI=1S/C51H47N4O.C37H26N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.Cu/c1-34-26-49(52-32-44(34)35-16-9-8-10-17-35)55-45-21-12-11-20-42(45)43-25-24-41(31-48(43)55)56-40-19-15-18-38(30-40)53-33-54(47-23-14-13-22-46(47)53)39-28-36(50(2,3)4)27-37(29-39)51(5,6)7;1-25-20-37(38-23-32(25)26-10-3-2-4-11-26)41-34-16-7-5-14-30(34)31-19-18-29(22-36(31)41)42-28-13-9-12-27(21-28)40-24-39-33-15-6-8-17-35(33)40;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;/h8-33H,1-7H3;2-24H,1H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;/q+1;;+1;;;;;;/p-2/i8D,9D,10D,16D,17D;2D,3D,4D,10D,11D;;;;;;1D
• InChIKey: AWKQTQYMJGCSBF-LFWRBZDXSA-L
• XLogP: 26.25
• TPSA: 269.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.91
LogP ≤ 5	26.25
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-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-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-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) (CID 164955755) is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-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-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-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-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) is CC(=O)O.CC(=O)O.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.[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)cc2C)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6cnc7ccccc76)c5)cc43)cc2C)c([2H])c1[2H].[Cu].

What is the InChIKey of acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)?

The InChIKey is AWKQTQYMJGCSBF-LFWRBZDXSA-L. The full InChI is InChI=1S/C51H47N4O.C37H26N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.Cu/c1-34-26-49(52-32-44(34)35-16-9-8-10-17-35)55-45-21-12-11-20-42(45)43-25-24-41(31-48(43)55)56-40-19-15-18-38(30-40)53-33-54(47-23-14-13-22-46(47)53)39-28-36(50(2,3)4)27-37(29-39)51(5,6)7;1-25-20-37(38-23-32(25)26-10-3-2-4-11-26)41-34-16-7-5-14-30(34)31-19-18-29(22-36(31)41)42-28-13-9-12-27(21-28)40-24-39-33-15-6-8-17-35(33)40;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;/h8-33H,1-7H3;2-24H,1H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;/q+1;;+1;;;;;;/p-2/i8D,9D,10D,16D,17D;2D,3D,4D,10D,11D;;;;;;1D;.

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

acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) has a molecular weight of 2236.91 g/mol, XLogP of 26.25, 13 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-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;copper;deuterio(fluoro)methane;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 164955755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).