copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate

C60H32CuN12O16S4-4 — CID 59869413

About copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate

copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate (PubChem CID 59869413) has the molecular formula C60H32CuN12O16S4-4 and a molecular weight of 1368.80 g/mol. Its IUPAC name is copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate.

Molecular Properties

• Compound Name: copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate
• PubChem CID: 59869413
• Molecular Formula: C60H32CuN12O16S4-4
• Molecular Weight: 1368.80 g/mol
• Exact Mass: 1367.03
• IUPAC Name: copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate
• SMILES: O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(S(=O)(=O)Nc6ccc(C(=O)[O-])cc6)cc52)-c2ccc(S(=O)(=O)Nc5ccc(C(=O)[O-])cc5)cc2-4)c2ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc32)cc1.[Cu+2]
• InChI: InChI=1S/C60H38N12O16S4.Cu/c73-57(74)29-1-9-33(10-2-29)69-89(81,82)37-17-21-41-45(25-37)53-61-49(41)66-54-47-27-39(91(85,86)71-35-13-5-31(6-14-35)59(77)78)19-23-43(47)51(63-54)68-56-48-28-40(92(87,88)72-36-15-7-32(8-16-36)60(79)80)20-24-44(48)52(64-56)67-55-46-26-38(18-22-42(46)50(62-55)65-53)90(83,84)70-34-11-3-30(4-12-34)58(75)76;/h1-28,69-72H,(H6,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80);/q;+2/p-6
• InChIKey: YEIOVCRHLBNOPN-UHFFFAOYSA-H
• XLogP: 2.78
• TPSA: 450.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1368.80
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate?

The IUPAC name of copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate (CID 59869413) is copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate.

What is the SMILES notation for copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate?

The canonical SMILES for copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate is O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(S(=O)(=O)Nc6ccc(C(=O)[O-])cc6)cc52)-c2ccc(S(=O)(=O)Nc5ccc(C(=O)[O-])cc5)cc2-4)c2ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc32)cc1.[Cu+2].

What is the InChIKey of copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate?

The InChIKey is YEIOVCRHLBNOPN-UHFFFAOYSA-H. The full InChI is InChI=1S/C60H38N12O16S4.Cu/c73-57(74)29-1-9-33(10-2-29)69-89(81,82)37-17-21-41-45(25-37)53-61-49(41)66-54-47-27-39(91(85,86)71-35-13-5-31(6-14-35)59(77)78)19-23-43(47)51(63-54)68-56-48-28-40(92(87,88)72-36-15-7-32(8-16-36)60(79)80)20-24-44(48)52(64-56)67-55-46-26-38(18-22-42(46)50(62-55)65-53)90(83,84)70-34-11-3-30(4-12-34)58(75)76;/h1-28,69-72H,(H6,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80);/q;+2/p-6.

What are the key properties of copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate?

copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate has a molecular weight of 1368.80 g/mol, XLogP of 2.78, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for copper 4-[[15,24,33-tris[(4-carboxylatophenyl)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-nonadecaen-6-yl]sulfonylamino]benzoate is sourced from PubChem (CID 59869413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).