copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide

C52H52CuN12O4 — CID 134915767

About copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide

copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide (PubChem CID 134915767) has the molecular formula C52H52CuN12O4 and a molecular weight of 972.61 g/mol. Its IUPAC name is copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide.

Molecular Properties

• Compound Name: copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide
• PubChem CID: 134915767
• Molecular Formula: C52H52CuN12O4
• Molecular Weight: 972.61 g/mol
• Exact Mass: 971.35
• IUPAC Name: copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide
• SMILES: CCN(CC)C(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(=O)N(CC)CC)cc41)-c1cc(C(=O)N(CC)CC)ccc1-3)c1cc(C(=O)N(CC)CC)ccc21.[Cu+2]
• InChI: InChI=1S/C52H53N12O4.Cu/c1-9-61(10-2)49(65)29-17-21-33-37(25-29)45-54-41(33)53-42-34-22-18-30(50(66)62(11-3)12-4)26-38(34)46(55-42)57-44-36-24-20-32(52(68)64(15-7)16-8)28-40(36)48(59-44)60-47-39-27-31(51(67)63(13-5)14-6)19-23-35(39)43(56-45)58-47;/h17-28H,9-16H2,1-8H3,(H-,53,54,55,56,57,58,59,60,65,66,67,68);/q-1;+2/p-1
• InChIKey: BMLPVLDTQPMBAW-UHFFFAOYSA-M
• XLogP: 8.05
• TPSA: 186.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.61
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide?

The IUPAC name of copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide (CID 134915767) is copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide.

What is the SMILES notation for copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide?

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

What is the InChIKey of copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide?

The InChIKey is BMLPVLDTQPMBAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H53N12O4.Cu/c1-9-61(10-2)49(65)29-17-21-33-37(25-29)45-54-41(33)53-42-34-22-18-30(50(66)62(11-3)12-4)26-38(34)46(55-42)57-44-36-24-20-32(52(68)64(15-7)16-8)28-40(36)48(59-44)60-47-39-27-31(51(67)63(13-5)14-6)19-23-35(39)43(56-45)58-47;/h17-28H,9-16H2,1-8H3,(H-,53,54,55,56,57,58,59,60,65,66,67,68);/q-1;+2/p-1.

What are the key properties of copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide?

copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide has a molecular weight of 972.61 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-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-6,15,25,34-tetracarboxamide is sourced from PubChem (CID 134915767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).