copper 3-(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)propyl 2,2-dimethylbutanoate

C41H32CuN8O2S — CID 140589734

About copper 3-(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)propyl 2,2-dimethylbutanoate

copper 3-(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)propyl 2,2-dimethylbutanoate (PubChem CID 140589734) has the molecular formula C41H32CuN8O2S and a molecular weight of 764.37 g/mol. Its IUPAC name is copper 3-(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)propyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: copper 3-(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)propyl 2,2-dimethylbutanoate
• PubChem CID: 140589734
• Molecular Formula: C41H32CuN8O2S
• Molecular Weight: 764.37 g/mol
• Exact Mass: 763.17
• IUPAC Name: copper 3-(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)propyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCCCSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2]
• InChI: InChI=1S/C41H32N8O2S.Cu/c1-4-41(2,3)40(50)51-20-11-21-52-23-18-19-30-31(22-23)39-48-37-29-17-10-9-16-28(29)35(46-37)44-33-25-13-6-5-12-24(25)32(42-33)43-34-26-14-7-8-15-27(26)36(45-34)47-38(30)49-39;/h5-10,12-19,22H,4,11,20-21H2,1-3H3;/q-2;+2
• InChIKey: JSDPSGOIZCIUOY-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 131.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.37
LogP ≤ 5	8.59
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 3-(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)propyl 2,2-dimethylbutanoate?

The IUPAC name of copper 3-(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)propyl 2,2-dimethylbutanoate (CID 140589734) is copper 3-(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)propyl 2,2-dimethylbutanoate.

What is the SMILES notation for copper 3-(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)propyl 2,2-dimethylbutanoate?

The canonical SMILES for copper 3-(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)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2].

What is the InChIKey of copper 3-(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)propyl 2,2-dimethylbutanoate?

The InChIKey is JSDPSGOIZCIUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N8O2S.Cu/c1-4-41(2,3)40(50)51-20-11-21-52-23-18-19-30-31(22-23)39-48-37-29-17-10-9-16-28(29)35(46-37)44-33-25-13-6-5-12-24(25)32(42-33)43-34-26-14-7-8-15-27(26)36(45-34)47-38(30)49-39;/h5-10,12-19,22H,4,11,20-21H2,1-3H3;/q-2;+2.

What are the key properties of copper 3-(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)propyl 2,2-dimethylbutanoate?

copper 3-(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)propyl 2,2-dimethylbutanoate has a molecular weight of 764.37 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for copper 3-(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)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 140589734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).