acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)

C116H110CuF7IN8O11S2 — CID 158697555

About acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)

acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate) (PubChem CID 158697555) has the molecular formula C116H110CuF7IN8O11S2 and a molecular weight of 2180.78 g/mol. Its IUPAC name is acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)
• PubChem CID: 158697555
• Molecular Formula: C116H110CuF7IN8O11S2
• Molecular Weight: 2180.78 g/mol
• Exact Mass: 2178.60
• IUPAC Name: acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)
• SMILES: CC(=O)OC(C)=O.CC(C)(C)c1cc(-c2ccccc2)cc(-[n+]2cn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cnc6ccccc65)c4)cc32)c1.Cc1cc(C)c([I+]c2cc(-c3ccccc3)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/C50H45N4O.C34H28N4O.C25H28I.C4H6O3.2CHF3O3S.CH3F.Cu/c1-49(2,3)36-25-26-51-48(30-36)54-44-20-11-10-19-42(44)43-24-23-41(32-47(43)54)55-40-18-14-17-38(31-40)52-33-53(46-22-13-12-21-45(46)52)39-28-35(34-15-8-7-9-16-34)27-37(29-39)50(4,5)6;1-34(2,3)23-17-18-35-33(19-23)38-30-13-6-4-11-27(30)28-16-15-26(21-32(28)38)39-25-10-8-9-24(20-25)37-22-36-29-12-5-7-14-31(29)37;1-17-12-18(2)24(19(3)13-17)26-23-15-21(20-10-8-7-9-11-20)14-22(16-23)25(4,5)6;1-3(5)7-4(2)6;2*2-1(3,4)8(5,6)7;1-2;/h7-33H,1-6H3;4-22H,1-3H3;7-16H,1-6H3;1-2H3;2*(H,5,6,7);1H3;/q+1;;+1;;;;;/p-2/i;;;;;;1D
• InChIKey: IHDHRTUNIMCMIL-IDEIXCOCSA-L
• XLogP: 25.55
• TPSA: 238.50 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.78
LogP ≤ 5	25.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)?

The IUPAC name of acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate) (CID 158697555) is acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate).

What is the SMILES notation for acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)?

The canonical SMILES for acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate) is CC(=O)OC(C)=O.CC(C)(C)c1cc(-c2ccccc2)cc(-[n+]2cn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cnc6ccccc65)c4)cc32)c1.Cc1cc(C)c([I+]c2cc(-c3ccccc3)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 acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)?

The InChIKey is IHDHRTUNIMCMIL-IDEIXCOCSA-L. The full InChI is InChI=1S/C50H45N4O.C34H28N4O.C25H28I.C4H6O3.2CHF3O3S.CH3F.Cu/c1-49(2,3)36-25-26-51-48(30-36)54-44-20-11-10-19-42(44)43-24-23-41(32-47(43)54)55-40-18-14-17-38(31-40)52-33-53(46-22-13-12-21-45(46)52)39-28-35(34-15-8-7-9-16-34)27-37(29-39)50(4,5)6;1-34(2,3)23-17-18-35-33(19-23)38-30-13-6-4-11-27(30)28-16-15-26(21-32(28)38)39-25-10-8-9-24(20-25)37-22-36-29-12-5-7-14-31(29)37;1-17-12-18(2)24(19(3)13-17)26-23-15-21(20-10-8-7-9-11-20)14-22(16-23)25(4,5)6;1-3(5)7-4(2)6;2*2-1(3,4)8(5,6)7;1-2;/h7-33H,1-6H3;4-22H,1-3H3;7-16H,1-6H3;1-2H3;2*(H,5,6,7);1H3;/q+1;;+1;;;;;/p-2/i;;;;;;1D;.

What are the key properties of acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate)?

acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate) has a molecular weight of 2180.78 g/mol, XLogP of 25.55, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;(3-tert-butyl-5-phenylphenyl)-(2,4,6-trimethylphenyl)iodanium;copper;deuterio(fluoro)methane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158697555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).