tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide

C165H102Cu4N32Na6O23S6 — CID 158194925

IUPACtetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide
SMILESCOc1[c-]cc(S(=O)(=O)[O-])c(OC)c1.COc1c(C)cc(S(=O)(=O)[O-])cc1C.COc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12.O=S(=O)=O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/4C32H16N8.C11H10O7S2.2C9H12O4S.C8H9O5S.4Cu.6Na.O3S/c4*1-2-10-18-17(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;1-18-11-6-9(20(15,16)17)5-7-4-8(19(12,13)14)2-3-10(7)11;1-6-4-8(14(10,11)12)5-7(2)9(6)13-3;1-6-4-8(13-3)5-7(2)9(6)14(10,11)12;1-12-6-3-4-8(14(9,10)11)7(5-6)13-2;;;;;;;;;;;1-4(2)3/h4*1-16H;2-6H,1H3,(H,12,13,14)(H,15,16,17);2*4-5H,1-3H3,(H,10,11,12);4-5H,1-2H3,(H,9,10,11);;;;;;;;;;;/q4*-2;;;;-1;4*+2;6*+1;/p-5
InChIKeyLMHIIFHJLQOQLU-UHFFFAOYSA-I
MW3485.36 g/mol
LogP9.02
Rot. Bonds10

About tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide

tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide (PubChem CID 158194925) has the molecular formula C165H102Cu4N32Na6O23S6 and a molecular weight of 3485.36 g/mol. Its IUPAC name is tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide.

Molecular Properties

Compound Nametetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide
PubChem CID158194925
Molecular FormulaC165H102Cu4N32Na6O23S6
Molecular Weight3485.36 g/mol
Exact Mass3480.27
IUPAC Nametetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide
SMILESCOc1[c-]cc(S(=O)(=O)[O-])c(OC)c1.COc1c(C)cc(S(=O)(=O)[O-])cc1C.COc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12.O=S(=O)=O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/4C32H16N8.C11H10O7S2.2C9H12O4S.C8H9O5S.4Cu.6Na.O3S/c4*1-2-10-18-17(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;1-18-11-6-9(20(15,16)17)5-7-4-8(19(12,13)14)2-3-10(7)11;1-6-4-8(14(10,11)12)5-7(2)9(6)13-3;1-6-4-8(13-3)5-7(2)9(6)14(10,11)12;1-12-6-3-4-8(14(9,10)11)7(5-6)13-2;;;;;;;;;;;1-4(2)3/h4*1-16H;2-6H,1H3,(H,12,13,14)(H,15,16,17);2*4-5H,1-3H3,(H,10,11,12);4-5H,1-2H3,(H,9,10,11);;;;;;;;;;;/q4*-2;;;;-1;4*+2;6*+1;/p-5
InChIKeyLMHIIFHJLQOQLU-UHFFFAOYSA-I
XLogP9.02
TPSA805.52 Ų
H-Bond Donors
H-Bond Acceptors47
Rotatable Bonds10
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003485.36
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1047

Analyze tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide with MolForge

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Related Compounds

copper;6-N,6-N,15-N,15-N,34-N,34-N-hexakis(2,2,3,3,4,4,4-heptafluorobutyl)-7,16,24,25-tetramethyl-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-6,15,34-trisulfonamide;oxovanadium(2+);5,18,51-tris(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-12,25,31,38,44-pentapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
CID 159042466
Disodium;ZINC;4-[[52-(4-sulfonatophenoxy)-8,29-dioxa-39,48,57,59,60,62-hexaza-37,61-diazanidatetradecacyclo[34.23.1.140,47.149,56.02,7.03,58.09,18.012,17.019,28.020,25.030,35.034,38.041,46.050,55]dohexaconta-1(59),2,4,6,9(18),10,12,14,16,19(28),20,22,24,26,30,32,34,36(60),38,40(62),41(46),42,44,47,49,51,53,55,57-nonacosaen-44-yl]oxy]benzenesulfonate
CID 176424908
CID 176424922
CID 176424922
CID 58212240
CID 58212240
CID 58212242
CID 58212242
CID 58212244
CID 58212244
CID 58212246
CID 58212246
CID 58232935
CID 58232935
3,10,29,36-Tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid
CID 140583393
CID 157203164
CID 157203164
CID 157206262
CID 157206262
CID 157339384
CID 157339384

Frequently Asked Questions

What is the IUPAC name of tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide?
The IUPAC name of tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide (CID 158194925) is tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide.
What is the SMILES notation for tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide?
The canonical SMILES for tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide is COc1[c-]cc(S(=O)(=O)[O-])c(OC)c1.COc1c(C)cc(S(=O)(=O)[O-])cc1C.COc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12.O=S(=O)=O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide?
The InChIKey is LMHIIFHJLQOQLU-UHFFFAOYSA-I. The full InChI is InChI=1S/4C32H16N8.C11H10O7S2.2C9H12O4S.C8H9O5S.4Cu.6Na.O3S/c4*1-2-10-18-17(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;1-18-11-6-9(20(15,16)17)5-7-4-8(19(12,13)14)2-3-10(7)11;1-6-4-8(14(10,11)12)5-7(2)9(6)13-3;1-6-4-8(13-3)5-7(2)9(6)14(10,11)12;1-12-6-3-4-8(14(9,10)11)7(5-6)13-2;;;;;;;;;;;1-4(2)3/h4*1-16H;2-6H,1H3,(H,12,13,14)(H,15,16,17);2*4-5H,1-3H3,(H,10,11,12);4-5H,1-2H3,(H,9,10,11);;;;;;;;;;;/q4*-2;;;;-1;4*+2;6*+1;/p-5.
What are the key properties of tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide?
tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide has a molecular weight of 3485.36 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide is sourced from PubChem (CID 158194925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).