copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate

C40H30CuN8O2S — CID 140589745

About copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate

copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate (PubChem CID 140589745) has the molecular formula C40H30CuN8O2S and a molecular weight of 750.35 g/mol. Its IUPAC name is copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate
• PubChem CID: 140589745
• Molecular Formula: C40H30CuN8O2S
• Molecular Weight: 750.35 g/mol
• Exact Mass: 749.15
• IUPAC Name: copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCCSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2]
• InChI: InChI=1S/C40H30N8O2S.Cu/c1-4-40(2,3)39(49)50-19-20-51-22-17-18-29-30(21-22)38-47-36-28-16-10-9-15-27(28)34(45-36)43-32-24-12-6-5-11-23(24)31(41-32)42-33-25-13-7-8-14-26(25)35(44-33)46-37(29)48-38;/h5-18,21H,4,19-20H2,1-3H3;/q-2;+2
• InChIKey: NPTDGANZLQBDNU-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 131.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.35
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate?

The IUPAC name of copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate (CID 140589745) is copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2].

What is the InChIKey of copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate?

The InChIKey is NPTDGANZLQBDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N8O2S.Cu/c1-4-40(2,3)39(49)50-19-20-51-22-17-18-29-30(21-22)38-47-36-28-16-10-9-15-27(28)34(45-36)43-32-24-12-6-5-11-23(24)31(41-32)42-33-25-13-7-8-14-26(25)35(44-33)46-37(29)48-38;/h5-18,21H,4,19-20H2,1-3H3;/q-2;+2.

What are the key properties of copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate?

copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 750.35 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for copper 2-(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 140589745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).