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

C130H124CuF7IN8O12S2 — CID 165000767

About acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole;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]-6-phenylcarbazole;(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]-6-phenylcarbazole;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]-6-phenylcarbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) (PubChem CID 165000767) has the molecular formula C130H124CuF7IN8O12S2 and a molecular weight of 2389.10 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]-6-phenylcarbazole;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]-6-phenylcarbazole;(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]-6-phenylcarbazole;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]-6-phenylcarbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)
• PubChem CID: 165000767
• Molecular Formula: C130H124CuF7IN8O12S2
• Molecular Weight: 2389.10 g/mol
• Exact Mass: 2386.77
• IUPAC Name: acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole;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]-6-phenylcarbazole;(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(-n3c4ccc(-c5ccccc5)cc4c4ccc(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(-n3c4ccc(-c5ccccc5)cc4c4ccc(Oc5cccc(-n6cnc7ccccc76)c5)cc43)cc2C)c([2H])c1[2H].[Cu]
• InChI: InChI=1S/C57H51N4O.C43H30N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.Cu/c1-38-29-55(58-36-50(38)40-19-12-9-13-20-40)61-51-28-25-41(39-17-10-8-11-18-39)30-49(51)48-27-26-47(35-54(48)61)62-46-22-16-21-44(34-46)59-37-60(53-24-15-14-23-52(53)59)45-32-42(56(2,3)4)31-43(33-45)57(5,6)7;1-29-23-43(44-27-38(29)31-13-6-3-7-14-31)47-40-22-19-32(30-11-4-2-5-12-30)24-37(40)36-21-20-35(26-42(36)47)48-34-16-10-15-33(25-34)46-28-45-39-17-8-9-18-41(39)46;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;/h8-37H,1-7H3;2-28H,1H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;/q+1;;+1;;;;;;/p-2/i9D,12D,13D,19D,20D;3D,6D,7D,13D,14D;;;;;;1D
• InChIKey: YSXNUGHEPPAJSC-QVQMFZAQSA-L
• XLogP: 29.58
• TPSA: 269.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2389.10
LogP ≤ 5	29.58
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]-6-phenylcarbazole;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]-6-phenylcarbazole;(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]-6-phenylcarbazole;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]-6-phenylcarbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) (CID 165000767) is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole;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]-6-phenylcarbazole;(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]-6-phenylcarbazole;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]-6-phenylcarbazole;(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]-6-phenylcarbazole;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]-6-phenylcarbazole;(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(-n3c4ccc(-c5ccccc5)cc4c4ccc(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(-n3c4ccc(-c5ccccc5)cc4c4ccc(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]-6-phenylcarbazole;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]-6-phenylcarbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate)?

The InChIKey is YSXNUGHEPPAJSC-QVQMFZAQSA-L. The full InChI is InChI=1S/C57H51N4O.C43H30N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.Cu/c1-38-29-55(58-36-50(38)40-19-12-9-13-20-40)61-51-28-25-41(39-17-10-8-11-18-39)30-49(51)48-27-26-47(35-54(48)61)62-46-22-16-21-44(34-46)59-37-60(53-24-15-14-23-52(53)59)45-32-42(56(2,3)4)31-43(33-45)57(5,6)7;1-29-23-43(44-27-38(29)31-13-6-3-7-14-31)47-40-22-19-32(30-11-4-2-5-12-30)24-37(40)36-21-20-35(26-42(36)47)48-34-16-10-15-33(25-34)46-28-45-39-17-8-9-18-41(39)46;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;/h8-37H,1-7H3;2-28H,1H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;/q+1;;+1;;;;;;/p-2/i9D,12D,13D,19D,20D;3D,6D,7D,13D,14D;;;;;;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]-6-phenylcarbazole;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]-6-phenylcarbazole;(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]-6-phenylcarbazole;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]-6-phenylcarbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) has a molecular weight of 2389.10 g/mol, XLogP of 29.58, 15 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]-6-phenylcarbazole;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]-6-phenylcarbazole;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 165000767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).