copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide

C64H60CuIN12O8S4- — CID 159974950

IUPACcopper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide
SMILESCSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.[Cu+2].[I-].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.4C8H11NO2S.Cu.HI/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;;/h1-16H;4*3-6,9H,1-2H3;;1H/q-2;;;;;+2;/p-1
InChIKeyOFALVAQVTHFHFG-UHFFFAOYSA-M
MW1443.98 g/mol
LogP9.78
Rot. Bonds10

About copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide

copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide (PubChem CID 159974950) has the molecular formula C64H60CuIN12O8S4- and a molecular weight of 1443.98 g/mol. Its IUPAC name is copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide.

Molecular Properties

Compound Namecopper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide
PubChem CID159974950
Molecular FormulaC64H60CuIN12O8S4-
Molecular Weight1443.98 g/mol
Exact Mass1442.19
IUPAC Namecopper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide
SMILESCSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.[Cu+2].[I-].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.4C8H11NO2S.Cu.HI/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;;/h1-16H;4*3-6,9H,1-2H3;;1H/q-2;;;;;+2;/p-1
InChIKeyOFALVAQVTHFHFG-UHFFFAOYSA-M
XLogP9.78
TPSA274.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.98
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide with MolForge

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Related Compounds

tricopper;tripotassium;tetrasodium;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanylperoxy-3-oxidoperoxysulfanylaniline
CID 158000460
copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methoxymethane
CID 70584681
carbanide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;oxotitanium
CID 20603569
lithium;cobalt;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 11734546
copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonate;hydron
CID 138394334
2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+);hydrate
CID 131664299
chromium(2+);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 14475251
2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;tungsten(2+)
CID 58704007
copper;tetrapotassium;tetrasodium;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);2-(methanesulfonamido)acetate;3-(methanesulfonamido)benzenesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methylsulfamoyl)acetate);2-(methylsulfanylperoxyamino)acetate;N-methylsulfanylperoxyaniline;nickel(2+);sulfur trioxide
CID 158530558
zinc;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid
CID 158880873
dipotassium;bis(3-diphenylphosphanylbenzenesulfonate);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;ruthenium(2+)
CID 11982934
6,15,24,33,39,48,57,66,68,70,72,74-dodecaza-67,69,71,73-tetrazanidaheptadecacyclo[36.28.1.15,34.17,14.116,23.125,32.140,47.149,56.158,65.02,37.04,35.08,13.017,22.026,31.041,46.050,55.059,64]tetraheptaconta-1,3,5,7(74),8,10,12,14,16,18,20,22,24,26,28,30,32(72),33,35,37,39,41,43,45,47(70),48,50,52,54,56,58(68),59,61,63,65-pentatriacontaene;bis(iron(2+))
CID 22833843

Frequently Asked Questions

What is the IUPAC name of copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide?
The IUPAC name of copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide (CID 159974950) is copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide.
What is the SMILES notation for copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide?
The canonical SMILES for copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide is CSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.[Cu+2].[I-].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide?
The InChIKey is OFALVAQVTHFHFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H16N8.4C8H11NO2S.Cu.HI/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;;/h1-16H;4*3-6,9H,1-2H3;;1H/q-2;;;;;+2;/p-1.
What are the key properties of copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide?
copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide has a molecular weight of 1443.98 g/mol, XLogP of 9.78, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide is sourced from PubChem (CID 159974950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).