copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide

C40H29CuN11O — CID 59111688

About copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide

copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide (PubChem CID 59111688) has the molecular formula C40H29CuN11O and a molecular weight of 743.29 g/mol. Its IUPAC name is copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide.

Molecular Properties

• Compound Name: copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide
• PubChem CID: 59111688
• Molecular Formula: C40H29CuN11O
• Molecular Weight: 743.29 g/mol
• Exact Mass: 742.19
• IUPAC Name: copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide
• SMILES: O=C(NCCCCc1cnc[nH]1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1c2CC=CC1.[Cu+2]
• InChI: InChI=1S/C40H30N11O.Cu/c52-40(42-19-8-7-10-22-20-41-21-43-22)30-18-9-17-29-31(30)39-50-37-28-16-6-5-15-27(28)35(48-37)46-33-24-12-2-1-11-23(24)32(44-33)45-34-25-13-3-4-14-26(25)36(47-34)49-38(29)51-39;/h1-6,9,11-12,15-18,20-21H,7-8,10,13-14,19H2,(H3-,41,42,43,44,45,46,47,48,49,50,51,52);/q-1;+2/p-1
• InChIKey: GZGJZMLDXASSGG-UHFFFAOYSA-M
• XLogP: 6.10
• TPSA: 163.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.29
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide?

The IUPAC name of copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide (CID 59111688) is copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide.

What is the SMILES notation for copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide?

The canonical SMILES for copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide is O=C(NCCCCc1cnc[nH]1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1c2CC=CC1.[Cu+2].

What is the InChIKey of copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide?

The InChIKey is GZGJZMLDXASSGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H30N11O.Cu/c52-40(42-19-8-7-10-22-20-41-21-43-22)30-18-9-17-29-31(30)39-50-37-28-16-6-5-15-27(28)35(48-37)46-33-24-12-2-1-11-23(24)32(44-33)45-34-25-13-3-4-14-26(25)36(47-34)49-38(29)51-39;/h1-6,9,11-12,15-18,20-21H,7-8,10,13-14,19H2,(H3-,41,42,43,44,45,46,47,48,49,50,51,52);/q-1;+2/p-1.

What are the key properties of copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide?

copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide has a molecular weight of 743.29 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for copper N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide is sourced from PubChem (CID 59111688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).