copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide

C56H68CuN12O12S4 — CID 171040517

About copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide

copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide (PubChem CID 171040517) has the molecular formula C56H68CuN12O12S4 and a molecular weight of 1293.05 g/mol. Its IUPAC name is copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide.

Molecular Properties

• Compound Name: copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide
• PubChem CID: 171040517
• Molecular Formula: C56H68CuN12O12S4
• Molecular Weight: 1293.05 g/mol
• Exact Mass: 1291.33
• IUPAC Name: copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide
• SMILES: CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)NCCCOC(C)C)cc41)-c1ccc(S(=O)(=O)NCCCOC(C)C)cc1-3)c1ccc(S(=O)(=O)NCCCOC(C)C)cc21.[Cu+2]
• InChI: InChI=1S/C56H68N12O12S4.Cu/c1-33(2)77-25-9-21-57-81(69,70)37-13-17-41-45(29-37)53-61-49(41)66-54-47-31-39(83(73,74)59-23-11-27-79-35(5)6)15-19-43(47)51(63-54)68-56-48-32-40(84(75,76)60-24-12-28-80-36(7)8)16-20-44(48)52(64-56)67-55-46-30-38(14-18-42(46)50(62-55)65-53)82(71,72)58-22-10-26-78-34(3)4;/h13-20,29-36,57-60H,9-12,21-28H2,1-8H3;/q-2;+2
• InChIKey: FJRRTCAVTLHHKD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 327.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide?

The IUPAC name of copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide (CID 171040517) is copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide.

What is the SMILES notation for copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide?

The canonical SMILES for copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide is CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)NCCCOC(C)C)cc41)-c1ccc(S(=O)(=O)NCCCOC(C)C)cc1-3)c1ccc(S(=O)(=O)NCCCOC(C)C)cc21.[Cu+2].

What is the InChIKey of copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide?

The InChIKey is FJRRTCAVTLHHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68N12O12S4.Cu/c1-33(2)77-25-9-21-57-81(69,70)37-13-17-41-45(29-37)53-61-49(41)66-54-47-31-39(83(73,74)59-23-11-27-79-35(5)6)15-19-43(47)51(63-54)68-56-48-32-40(84(75,76)60-24-12-28-80-36(7)8)16-20-44(48)52(64-56)67-55-46-30-38(14-18-42(46)50(62-55)65-53)82(71,72)58-22-10-26-78-34(3)4;/h13-20,29-36,57-60H,9-12,21-28H2,1-8H3;/q-2;+2.

What are the key properties of copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide?

copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide has a molecular weight of 1293.05 g/mol, XLogP of 6.50, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for copper 6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-6,15,24,33-tetrasulfonamide is sourced from PubChem (CID 171040517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).