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

C160H200CuF10I2N8O15S3 — CID 159697544

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

acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene (PubChem CID 159697544) has the molecular formula C160H200CuF10I2N8O15S3 and a molecular weight of 3079.94 g/mol. Its IUPAC name is acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene.

Molecular Properties

• Compound Name: acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene
• PubChem CID: 159697544
• Molecular Formula: C160H200CuF10I2N8O15S3
• Molecular Weight: 3079.94 g/mol
• Exact Mass: 3077.16
• IUPAC Name: acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene
• SMILES: CC(=O)O.CC(=O)O.CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2cc[n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1.CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2ccnc2)c1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c([I+]c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.Cc1cc(C)c([I+]c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.Cc1cc(C)cc(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Cu]
• InChI: InChI=1S/C48H55N4O.C34H34N4O.2C23H32I.C15H24.C9H12.2C2H4O2.3CHF3O3S.CH3F.Cu/c1-45(2,3)32-19-20-49-44(28-32)52-42-16-14-13-15-40(42)41-18-17-38(30-43(41)52)53-39-27-35(48(10,11)12)26-37(29-39)51-22-21-50(31-51)36-24-33(46(4,5)6)23-34(25-36)47(7,8)9;1-33(2,3)23-13-14-36-32(19-23)38-30-10-8-7-9-28(30)29-12-11-26(21-31(29)38)39-27-18-24(34(4,5)6)17-25(20-27)37-16-15-35-22-37;2*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;1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-7-4-8(2)6-9(3)5-7;2*1-2(3)4;3*2-1(3,4)8(5,6)7;1-2;/h13-31H,1-12H3;7-22H,1-6H3;2*10-14H,1-9H3;8-10H,1-7H3;4-6H,1-3H3;2*1H3,(H,3,4);3*(H,5,6,7);1H3;/q+1;;2*+1;;;;;;;;;/p-3/i;;;;;;;;;;;1D
• InChIKey: GWYOTXXAAFSSHJ-AUHMNWCXSA-K
• XLogP: 35.77
• TPSA: 326.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3079.94
LogP ≤ 5	35.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene?

The IUPAC name of acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene (CID 159697544) is acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene.

What is the SMILES notation for acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene?

The canonical SMILES for acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene is CC(=O)O.CC(=O)O.CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2cc[n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1.CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2ccnc2)c1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c([I+]c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.Cc1cc(C)c([I+]c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.Cc1cc(C)cc(C)c1.O=S(=O)([O-])C(F)(F)F.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-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene?

The InChIKey is GWYOTXXAAFSSHJ-AUHMNWCXSA-K. The full InChI is InChI=1S/C48H55N4O.C34H34N4O.2C23H32I.C15H24.C9H12.2C2H4O2.3CHF3O3S.CH3F.Cu/c1-45(2,3)32-19-20-49-44(28-32)52-42-16-14-13-15-40(42)41-18-17-38(30-43(41)52)53-39-27-35(48(10,11)12)26-37(29-39)51-22-21-50(31-51)36-24-33(46(4,5)6)23-34(25-36)47(7,8)9;1-33(2,3)23-13-14-36-32(19-23)38-30-10-8-7-9-28(30)29-12-11-26(21-31(29)38)39-27-18-24(34(4,5)6)17-25(20-27)37-16-15-35-22-37;2*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;1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-7-4-8(2)6-9(3)5-7;2*1-2(3)4;3*2-1(3,4)8(5,6)7;1-2;/h13-31H,1-12H3;7-22H,1-6H3;2*10-14H,1-9H3;8-10H,1-7H3;4-6H,1-3H3;2*1H3,(H,3,4);3*(H,5,6,7);1H3;/q+1;;2*+1;;;;;;;;;/p-3/i;;;;;;;;;;;1D;.

What are the key properties of acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene?

acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene has a molecular weight of 3079.94 g/mol, XLogP of 35.77, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)imidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;2-(3-tert-butyl-5-imidazol-1-ylphenoxy)-9-(4-tert-butyl-2-pyridinyl)carbazole;copper;deuterio(fluoro)methane;1,3-ditert-butyl-5-methylbenzene;bis((3,5-ditert-butylphenyl)-(2,4,6-trimethylphenyl)iodanium);tris(trifluoromethanesulfonate);1,3,5-trimethylbenzene is sourced from PubChem (CID 159697544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).