tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide

C128H80Cu3N20Na4O12S4Zn — CID 157415626

IUPACtricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOO[O-].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Zn+2].c1ccc2c(c1)-c1cc3[n-]c(cc4nc(cc5[n-]c(cc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31.c1ccc2c(c1)-c1cc3[n-]c(cc4nc(cc5[n-]c(cc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/2C36H20N4.C32H16N8.C20H12N4.4CH4O3S.3Cu.4Na.Zn/c2*1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29;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;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;3*1-5(2,3)4;1-5-4-3-2;;;;;;;;/h2*1-20H;1-16H;1-12H;3*1H3,(H,2,3,4);2H,1H3;;;;;;;;/q4*-2;;;;;3*+2;4*+1;+2/p-4/b2*29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;;;;;;;;
InChIKeyBOURJROTLGQKCP-IXYGHQRGSA-J
MW2566.43 g/mol
LogP12.11
Rot. Bonds2

About tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide

tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide (PubChem CID 157415626) has the molecular formula C128H80Cu3N20Na4O12S4Zn and a molecular weight of 2566.43 g/mol. Its IUPAC name is tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide.

Molecular Properties

Compound Nametricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide
PubChem CID157415626
Molecular FormulaC128H80Cu3N20Na4O12S4Zn
Molecular Weight2566.43 g/mol
Exact Mass2561.19
IUPAC Nametricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOO[O-].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Zn+2].c1ccc2c(c1)-c1cc3[n-]c(cc4nc(cc5[n-]c(cc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31.c1ccc2c(c1)-c1cc3[n-]c(cc4nc(cc5[n-]c(cc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/2C36H20N4.C32H16N8.C20H12N4.4CH4O3S.3Cu.4Na.Zn/c2*1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29;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;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;3*1-5(2,3)4;1-5-4-3-2;;;;;;;;/h2*1-20H;1-16H;1-12H;3*1H3,(H,2,3,4);2H,1H3;;;;;;;;/q4*-2;;;;;3*+2;4*+1;+2/p-4/b2*29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;;;;;;;;
InChIKeyBOURJROTLGQKCP-IXYGHQRGSA-J
XLogP12.11
TPSA480.60 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds2
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002566.43
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide?
The IUPAC name of tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide (CID 157415626) is tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide.
What is the SMILES notation for tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide?
The canonical SMILES for tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide is C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOO[O-].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Zn+2].c1ccc2c(c1)-c1cc3[n-]c(cc4nc(cc5[n-]c(cc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31.c1ccc2c(c1)-c1cc3[n-]c(cc4nc(cc5[n-]c(cc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide?
The InChIKey is BOURJROTLGQKCP-IXYGHQRGSA-J. The full InChI is InChI=1S/2C36H20N4.C32H16N8.C20H12N4.4CH4O3S.3Cu.4Na.Zn/c2*1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29;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;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;3*1-5(2,3)4;1-5-4-3-2;;;;;;;;/h2*1-20H;1-16H;1-12H;3*1H3,(H,2,3,4);2H,1H3;;;;;;;;/q4*-2;;;;;3*+2;4*+1;+2/p-4/b2*29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;;;;;;;;.
What are the key properties of tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide?
tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide has a molecular weight of 2566.43 g/mol, XLogP of 12.11, 2 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);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;oxidoperoxysulfanylmethane;porphyrin-22,24-diide is sourced from PubChem (CID 157415626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).