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

C125H132CuF7IN8O12S2 — CID 158837775

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

acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate) (PubChem CID 158837775) has the molecular formula C125H132CuF7IN8O12S2 and a molecular weight of 2327.05 g/mol. Its IUPAC name is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;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]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate)
• PubChem CID: 158837775
• Molecular Formula: C125H132CuF7IN8O12S2
• Molecular Weight: 2327.05 g/mol
• Exact Mass: 2324.77
• IUPAC Name: acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;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(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.CC(C)(C)c1ccnc(-n2c3ccc(-c4ccccc4)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/C54H53N4O.C40H32N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.CH4.Cu/c1-52(2,3)38-26-27-55-51(32-38)58-47-25-22-37(36-16-11-10-12-17-36)28-46(47)45-24-23-44(34-50(45)58)59-43-19-15-18-41(33-43)56-35-57(49-21-14-13-20-48(49)56)42-30-39(53(4,5)6)29-40(31-42)54(7,8)9;1-40(2,3)29-20-21-41-39(23-29)44-36-19-16-28(27-10-5-4-6-11-27)22-34(36)33-18-17-32(25-38(33)44)45-31-13-9-12-30(24-31)43-26-42-35-14-7-8-15-37(35)43;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;;/h10-35H,1-9H3;4-26H,1-3H3;10-14H,1-9H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;1H4;/q+1;;+1;;;;;;;/p-2/i;;;;;;;1D
• InChIKey: FQZZQSJBNORNII-SPKVUICESA-L
• XLogP: 28.86
• TPSA: 269.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2327.05
LogP ≤ 5	28.86
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-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;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]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate) (CID 158837775) is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;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]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;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]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;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(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.CC(C)(C)c1ccnc(-n2c3ccc(-c4ccccc4)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]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate)?

The InChIKey is FQZZQSJBNORNII-SPKVUICESA-L. The full InChI is InChI=1S/C54H53N4O.C40H32N4O.C23H32I.2C2H4O2.2CHF3O3S.CH3F.CH4.Cu/c1-52(2,3)38-26-27-55-51(32-38)58-47-25-22-37(36-16-11-10-12-17-36)28-46(47)45-24-23-44(34-50(45)58)59-43-19-15-18-41(33-43)56-35-57(49-21-14-13-20-48(49)56)42-30-39(53(4,5)6)29-40(31-42)54(7,8)9;1-40(2,3)29-20-21-41-39(23-29)44-36-19-16-28(27-10-5-4-6-11-27)22-34(36)33-18-17-32(25-38(33)44)45-31-13-9-12-30(24-31)43-26-42-35-14-7-8-15-37(35)43;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;;/h10-35H,1-9H3;4-26H,1-3H3;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]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate)?

acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate) has a molecular weight of 2327.05 g/mol, XLogP of 28.86, 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-tert-butyl-2-pyridinyl)-6-phenylcarbazole;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;copper;deuterio(fluoro)methane;(3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium;methane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158837775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).