copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate

C41H20ClCuN14Na3O11S4 — CID 139263191

About copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate

copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate (PubChem CID 139263191) has the molecular formula C41H20ClCuN14Na3O11S4 and a molecular weight of 1180.93 g/mol. Its IUPAC name is copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate.

Molecular Properties

• Compound Name: copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate
• PubChem CID: 139263191
• Molecular Formula: C41H20ClCuN14Na3O11S4
• Molecular Weight: 1180.93 g/mol
• Exact Mass: 1178.90
• IUPAC Name: copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate
• SMILES: Nc1nc(Cl)nc(Nc2cccc(NS(=O)(=O)c3cccc4c3-c3nc-4nc4[n-]c(nc5nc(nc6[n-]c(n3)c3cccc(S(=O)(=O)[O-])c63)-c3ccc(S(=O)(=O)[O-])cc3-5)c3cccc(S(=O)(=O)[O-])c43)c2)n1.[Cu+2].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C41H23ClN14O11S4.Cu.3Na/c42-39-53-40(43)55-41(54-39)44-17-5-1-6-18(15-17)56-68(57,58)25-10-2-7-21-28(25)36-49-33(21)51-38-29-22(8-3-11-26(29)70(62,63)64)32(48-38)46-35-24-16-19(69(59,60)61)13-14-20(24)31(45-35)47-37-30-23(34(50-36)52-37)9-4-12-27(30)71(65,66)67;;;;/h1-16,56H,(H6-2,43,44,45,46,47,48,49,50,51,52,53,54,55,59,60,61,62,63,64,65,66,67);;;;/q-2;+2;3*+1/p-3
• InChIKey: SKTOGVCCJPZHJZ-UHFFFAOYSA-K
• XLogP: -5.19
• TPSA: 400.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.93
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate?

The IUPAC name of copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate (CID 139263191) is copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate.

What is the SMILES notation for copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate?

The canonical SMILES for copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate is Nc1nc(Cl)nc(Nc2cccc(NS(=O)(=O)c3cccc4c3-c3nc-4nc4[n-]c(nc5nc(nc6[n-]c(n3)c3cccc(S(=O)(=O)[O-])c63)-c3ccc(S(=O)(=O)[O-])cc3-5)c3cccc(S(=O)(=O)[O-])c43)c2)n1.[Cu+2].[Na+].[Na+].[Na+].

What is the InChIKey of copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate?

The InChIKey is SKTOGVCCJPZHJZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C41H23ClN14O11S4.Cu.3Na/c42-39-53-40(43)55-41(54-39)44-17-5-1-6-18(15-17)56-68(57,58)25-10-2-7-21-28(25)36-49-33(21)51-38-29-22(8-3-11-26(29)70(62,63)64)32(48-38)46-35-24-16-19(69(59,60)61)13-14-20(24)31(45-35)47-37-30-23(34(50-36)52-37)9-4-12-27(30)71(65,66)67;;;;/h1-16,56H,(H6-2,43,44,45,46,47,48,49,50,51,52,53,54,55,59,60,61,62,63,64,65,66,67);;;;/q-2;+2;3*+1/p-3.

What are the key properties of copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate?

copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate has a molecular weight of 1180.93 g/mol, XLogP of -5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for copper;trisodium;32-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,23-trisulfonate is sourced from PubChem (CID 139263191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).