copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate

C72H56CuN8O16S4 — CID 147310059

About copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate

copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate (PubChem CID 147310059) has the molecular formula C72H56CuN8O16S4 and a molecular weight of 1481.09 g/mol. Its IUPAC name is copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate.

Molecular Properties

• Compound Name: copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate
• PubChem CID: 147310059
• Molecular Formula: C72H56CuN8O16S4
• Molecular Weight: 1481.09 g/mol
• Exact Mass: 1479.20
• IUPAC Name: copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate
• SMILES: CC(C)OC(=O)c1ccccc1S(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)c5ccccc5C(=O)OC(C)C)ccc41)-c1c-3cccc1S(=O)(=O)c1ccccc1C(=O)OC(C)C)c1ccc(S(=O)(=O)c3ccccc3C(=O)OC(C)C)cc21.[Cu+2]
• InChI: InChI=1S/C72H56N8O16S4.Cu/c1-37(2)93-69(81)47-18-9-13-23-55(47)97(85,86)41-28-31-44-52(34-41)65-74-61(44)73-64-51-22-17-27-59(100(91,92)58-26-16-12-21-50(58)72(84)96-40(7)8)60(51)68(80-64)79-63-46-33-30-43(99(89,90)57-25-15-11-20-49(57)71(83)95-39(5)6)36-54(46)67(77-63)78-66-53-35-42(29-32-45(53)62(75-65)76-66)98(87,88)56-24-14-10-19-48(56)70(82)94-38(3)4;/h9-40H,1-8H3;/q-2;+2
• InChIKey: CXUBLZJRIINTPG-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 347.30 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.09
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate?

The IUPAC name of copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate (CID 147310059) is copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate.

What is the SMILES notation for copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate?

The canonical SMILES for copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate is CC(C)OC(=O)c1ccccc1S(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)c5ccccc5C(=O)OC(C)C)ccc41)-c1c-3cccc1S(=O)(=O)c1ccccc1C(=O)OC(C)C)c1ccc(S(=O)(=O)c3ccccc3C(=O)OC(C)C)cc21.[Cu+2].

What is the InChIKey of copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate?

The InChIKey is CXUBLZJRIINTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56N8O16S4.Cu/c1-37(2)93-69(81)47-18-9-13-23-55(47)97(85,86)41-28-31-44-52(34-41)65-74-61(44)73-64-51-22-17-27-59(100(91,92)58-26-16-12-21-50(58)72(84)96-40(7)8)60(51)68(80-64)79-63-46-33-30-43(99(89,90)57-25-15-11-20-49(57)71(83)95-39(5)6)36-54(46)67(77-63)78-66-53-35-42(29-32-45(53)62(75-65)76-66)98(87,88)56-24-14-10-19-48(56)70(82)94-38(3)4;/h9-40H,1-8H3;/q-2;+2.

What are the key properties of copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate?

copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate has a molecular weight of 1481.09 g/mol, XLogP of 11.72, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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]sulfonyl]benzoate is sourced from PubChem (CID 147310059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).