copper N-[4-(2-methyl-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

C41H31CuN11O — CID 59111681

About copper N-[4-(2-methyl-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-(2-methyl-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 59111681) has the molecular formula C41H31CuN11O and a molecular weight of 757.32 g/mol. Its IUPAC name is copper N-[4-(2-methyl-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-(2-methyl-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: 59111681
• Molecular Formula: C41H31CuN11O
• Molecular Weight: 757.32 g/mol
• Exact Mass: 756.20
• IUPAC Name: copper N-[4-(2-methyl-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: Cc1ncc(CCCCNC(=O)c2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2c3CC=CC2)[nH]1.[Cu+2]
• InChI: InChI=1S/C41H32N11O.Cu/c1-22-43-21-23(44-22)11-8-9-20-42-41(53)31-19-10-18-30-32(31)40-51-38-29-17-7-6-16-28(29)36(49-38)47-34-25-13-3-2-12-24(25)33(45-34)46-35-26-14-4-5-15-27(26)37(48-35)50-39(30)52-40;/h2-7,10,12-13,16-19,21H,8-9,11,14-15,20H2,1H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53);/q-1;+2/p-1
• InChIKey: AGBHOUAEIIUNTM-UHFFFAOYSA-M
• XLogP: 6.41
• TPSA: 163.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.32
LogP ≤ 5	6.41
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-(2-methyl-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-(2-methyl-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 59111681) is copper N-[4-(2-methyl-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-(2-methyl-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-(2-methyl-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 Cc1ncc(CCCCNC(=O)c2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2c3CC=CC2)[nH]1.[Cu+2].

What is the InChIKey of copper N-[4-(2-methyl-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 AGBHOUAEIIUNTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H32N11O.Cu/c1-22-43-21-23(44-22)11-8-9-20-42-41(53)31-19-10-18-30-32(31)40-51-38-29-17-7-6-16-28(29)36(49-38)47-34-25-13-3-2-12-24(25)33(45-34)46-35-26-14-4-5-15-27(26)37(48-35)50-39(30)52-40;/h2-7,10,12-13,16-19,21H,8-9,11,14-15,20H2,1H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53);/q-1;+2/p-1.

What are the key properties of copper N-[4-(2-methyl-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-(2-methyl-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 757.32 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for copper N-[4-(2-methyl-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 59111681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).