copper N-(4-ethylsulfanylbutyl)-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

C39H31CuN9OS — CID 59111674

About copper N-(4-ethylsulfanylbutyl)-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-ethylsulfanylbutyl)-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 59111674) has the molecular formula C39H31CuN9OS and a molecular weight of 737.35 g/mol. Its IUPAC name is copper N-(4-ethylsulfanylbutyl)-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-ethylsulfanylbutyl)-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: 59111674
• Molecular Formula: C39H31CuN9OS
• Molecular Weight: 737.35 g/mol
• Exact Mass: 736.17
• IUPAC Name: copper N-(4-ethylsulfanylbutyl)-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: CCSCCCCNC(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1c2CC=CC1.[Cu+2]
• InChI: InChI=1S/C39H32N9OS.Cu/c1-2-50-21-10-9-20-40-39(49)29-19-11-18-28-30(29)38-47-36-27-17-8-7-16-26(27)34(45-36)43-32-23-13-4-3-12-22(23)31(41-32)42-33-24-14-5-6-15-25(24)35(44-33)46-37(28)48-38;/h3-8,11-13,16-19H,2,9-10,14-15,20-21H2,1H3,(H2-,40,41,42,43,44,45,46,47,48,49);/q-1;+2/p-1
• InChIKey: CPCIENUPLUPUMG-UHFFFAOYSA-M
• XLogP: 6.89
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.35
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
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-ethylsulfanylbutyl)-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-ethylsulfanylbutyl)-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 59111674) is copper N-(4-ethylsulfanylbutyl)-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-ethylsulfanylbutyl)-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-ethylsulfanylbutyl)-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 CCSCCCCNC(=O)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-ethylsulfanylbutyl)-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 CPCIENUPLUPUMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H32N9OS.Cu/c1-2-50-21-10-9-20-40-39(49)29-19-11-18-28-30(29)38-47-36-27-17-8-7-16-26(27)34(45-36)43-32-23-13-4-3-12-22(23)31(41-32)42-33-24-14-5-6-15-25(24)35(44-33)46-37(28)48-38;/h3-8,11-13,16-19H,2,9-10,14-15,20-21H2,1H3,(H2-,40,41,42,43,44,45,46,47,48,49);/q-1;+2/p-1.

What are the key properties of copper N-(4-ethylsulfanylbutyl)-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-ethylsulfanylbutyl)-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 737.35 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for copper N-(4-ethylsulfanylbutyl)-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 59111674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).