copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide

C48H52CuN12O8S4 — CID 134989323

About copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide

copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide (PubChem CID 134989323) has the molecular formula C48H52CuN12O8S4 and a molecular weight of 1116.83 g/mol. Its IUPAC name is copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide.

Molecular Properties

• Compound Name: copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide
• PubChem CID: 134989323
• Molecular Formula: C48H52CuN12O8S4
• Molecular Weight: 1116.83 g/mol
• Exact Mass: 1115.22
• IUPAC Name: copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide
• SMILES: CC(C)(C)NS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)NC(C)(C)C)cc41)-c1cc(S(=O)(=O)NC(C)(C)C)ccc1-3)c1cc(S(=O)(=O)NC(C)(C)C)ccc21.[Cu+2]
• InChI: InChI=1S/C48H52N12O8S4.Cu/c1-45(2,3)57-69(61,62)25-13-17-29-33(21-25)41-50-37(29)49-38-30-18-14-26(70(63,64)58-46(4,5)6)22-34(30)42(51-38)53-40-32-20-16-28(72(67,68)60-48(10,11)12)24-36(32)44(55-40)56-43-35-23-27(71(65,66)59-47(7,8)9)15-19-31(35)39(52-41)54-43;/h13-24,57-60H,1-12H3;/q-2;+2
• InChIKey: FGGQXMSBQOXBMJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 290.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.83
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide?

The IUPAC name of copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide (CID 134989323) is copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide.

What is the SMILES notation for copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide?

The canonical SMILES for copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide is CC(C)(C)NS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)NC(C)(C)C)cc41)-c1cc(S(=O)(=O)NC(C)(C)C)ccc1-3)c1cc(S(=O)(=O)NC(C)(C)C)ccc21.[Cu+2].

What is the InChIKey of copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide?

The InChIKey is FGGQXMSBQOXBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N12O8S4.Cu/c1-45(2,3)57-69(61,62)25-13-17-29-33(21-25)41-50-37(29)49-38-30-18-14-26(70(63,64)58-46(4,5)6)22-34(30)42(51-38)53-40-32-20-16-28(72(67,68)60-48(10,11)12)24-36(32)44(55-40)56-43-35-23-27(71(65,66)59-47(7,8)9)15-19-31(35)39(52-41)54-43;/h13-24,57-60H,1-12H3;/q-2;+2.

What are the key properties of copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide?

copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide has a molecular weight of 1116.83 g/mol, XLogP of 6.43, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for copper 6-N,15-N,25-N,34-N-tetratert-butyl-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-6,15,25,34-tetrasulfonamide is sourced from PubChem (CID 134989323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).