copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide

C48H52CuN12O8S4 — CID 12891010

About copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide

copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide (PubChem CID 12891010) has the molecular formula C48H52CuN12O8S4 and a molecular weight of 1116.83 g/mol. Its IUPAC name is copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide.

Molecular Properties

• Compound Name: copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide
• PubChem CID: 12891010
• Molecular Formula: C48H52CuN12O8S4
• Molecular Weight: 1116.83 g/mol
• Exact Mass: 1115.22
• IUPAC Name: copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(S(=O)(=O)N(CC)CC)c41)-c1cccc(S(=O)(=O)N(CC)CC)c1-3)c1cccc(S(=O)(=O)N(CC)CC)c21.[Cu+2]
• InChI: InChI=1S/C48H52N12O8S4.Cu/c1-9-57(10-2)69(61,62)33-25-17-21-29-37(33)45-49-41(29)54-46-39-31(23-19-27-35(39)71(65,66)59(13-5)14-6)43(51-46)56-48-40-32(24-20-28-36(40)72(67,68)60(15-7)16-8)44(52-48)55-47-38-30(42(50-47)53-45)22-18-26-34(38)70(63,64)58(11-3)12-4;/h17-28H,9-16H2,1-8H3;/q-2;+2
• InChIKey: MUKNSGOMAHEJJO-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 255.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.83
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide?

The IUPAC name of copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide (CID 12891010) is copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide.

What is the SMILES notation for copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide?

The canonical SMILES for copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide is CCN(CC)S(=O)(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(S(=O)(=O)N(CC)CC)c41)-c1cccc(S(=O)(=O)N(CC)CC)c1-3)c1cccc(S(=O)(=O)N(CC)CC)c21.[Cu+2].

What is the InChIKey of copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide?

The InChIKey is MUKNSGOMAHEJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N12O8S4.Cu/c1-9-57(10-2)69(61,62)33-25-17-21-29-37(33)45-49-41(29)54-46-39-31(23-19-27-35(39)71(65,66)59(13-5)14-6)43(51-46)56-48-40-32(24-20-28-36(40)72(67,68)60(15-7)16-8)44(52-48)55-47-38-30(42(50-47)53-45)22-18-26-34(38)70(63,64)58(11-3)12-4;/h17-28H,9-16H2,1-8H3;/q-2;+2.

What are the key properties of copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide?

copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide has a molecular weight of 1116.83 g/mol, XLogP of 6.25, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide is sourced from PubChem (CID 12891010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).