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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate

C62H70CuN10O10S4-2 — CID 157259600

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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate
SMILESC.CCCCCCc1ccc(NS(C)(=O)=O)cc1.CCCCCCc1ccc(NS(C)(=O)=O)cc1.CS(=O)(=O)[O-].CSOOC[O-].[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.2C13H21NO2S.C2H5O3S.CH4O3S.CH4.Cu/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;2*1-3-4-5-6-7-12-8-10-13(11-9-12)14-17(2,15)16;1-6-5-4-2-3;1-5(2,3)4;;/h1-16H;2*8-11,14H,3-7H2,1-2H3;2H2,1H3;1H3,(H,2,3,4);1H4;/q-2;;;-1;;;+2/p-1
InChIKeyAXHMAGRLTVXOPS-UHFFFAOYSA-M
MW1307.12 g/mol
LogP11.81
Rot. Bonds17

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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate

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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate (PubChem CID 157259600) has the molecular formula C62H70CuN10O10S4-2 and a molecular weight of 1307.12 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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate.

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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate
PubChem CID157259600
Molecular FormulaC62H70CuN10O10S4-2
Molecular Weight1307.12 g/mol
Exact Mass1305.35
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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate
SMILESC.CCCCCCc1ccc(NS(C)(=O)=O)cc1.CCCCCCc1ccc(NS(C)(=O)=O)cc1.CS(=O)(=O)[O-].CSOOC[O-].[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.2C13H21NO2S.C2H5O3S.CH4O3S.CH4.Cu/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;2*1-3-4-5-6-7-12-8-10-13(11-9-12)14-17(2,15)16;1-6-5-4-2-3;1-5(2,3)4;;/h1-16H;2*8-11,14H,3-7H2,1-2H3;2H2,1H3;1H3,(H,2,3,4);1H4;/q-2;;;-1;;;+2/p-1
InChIKeyAXHMAGRLTVXOPS-UHFFFAOYSA-M
XLogP11.81
TPSA296.60 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.12
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate with MolForge

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Related Compounds

Nickelate(4-), [22-[[(4-sulfophenyl)amino]sulfonyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32]-, hydrogen (1:4), (SP-4-2)-
CID 90659656
copper 6-N,15-N,25-N,34-N-tetratert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetrasulfonamide
CID 134989323
copper;trisodium;N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]methanesulfonamide;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;methanesulfonate
CID 139263176
N-[7,15,16,24,25,33,34-heptakis[(4-methylphenyl)sulfonylamino]-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-nonadecaen-6-yl]-4-methylbenzenesulfonamide;nickel(2+)
CID 176424735
bis[bis(2-methylanilino)methaniminium] [29H,31H-phthalocyanine-8,22-disulfonato(4-)-kappa(4)N(29),N(30),N(31),N(32)]cuprate(2-)
CID 92136173
Tetrahydrogen {22-[(4-sulfophenyl)sulfamoyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappa~4~N~29~,N~30~,N~31~,N~32~}nickelate(4-)
CID 165359575
Copper(II)-4,4',4'',4'''-tetraaminophthalocyanine
CID 168434280
9,18,27,36,37,39,40,41-Octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl methanesulfonate
CID 58403271
copper 6-N,34-N-bis(4-methylphenyl)-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(36),32,34-nonadecaene-6,34-disulfonamide
CID 59989783
Copper;4-aminobenzenesulfonamide;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 68714639
38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
CID 123142104
4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
CID 123914600

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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate?
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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate (CID 157259600) 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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate.
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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate?
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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate is C.CCCCCCc1ccc(NS(C)(=O)=O)cc1.CCCCCCc1ccc(NS(C)(=O)=O)cc1.CS(=O)(=O)[O-].CSOOC[O-].[Cu+2].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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate?
The InChIKey is AXHMAGRLTVXOPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H16N8.2C13H21NO2S.C2H5O3S.CH4O3S.CH4.Cu/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;2*1-3-4-5-6-7-12-8-10-13(11-9-12)14-17(2,15)16;1-6-5-4-2-3;1-5(2,3)4;;/h1-16H;2*8-11,14H,3-7H2,1-2H3;2H2,1H3;1H3,(H,2,3,4);1H4;/q-2;;;-1;;;+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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate?
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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate has a molecular weight of 1307.12 g/mol, XLogP of 11.81, 17 rotatable bonds, 2 hydrogen bond donors, and 17 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;bis(N-(4-hexylphenyl)methanesulfonamide);methane;methanesulfonate;methylsulfanylperoxymethanolate is sourced from PubChem (CID 157259600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).