copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide

C63H53CuN9O3S5 — CID 58868352

About copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide

copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide (PubChem CID 58868352) has the molecular formula C63H53CuN9O3S5 and a molecular weight of 1208.06 g/mol. Its IUPAC name is copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide
• PubChem CID: 58868352
• Molecular Formula: C63H53CuN9O3S5
• Molecular Weight: 1208.06 g/mol
• Exact Mass: 1206.22
• IUPAC Name: copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide
• SMILES: CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1.[Cu+2]
• InChI: InChI=1S/C63H53N9O3S5.Cu/c1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4;/h9-33H,5-8,34-37H2,1-4H3;/q-2;+2
• InChIKey: GCZHFYFWVCJRHY-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 144.31 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.06
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide?

The IUPAC name of copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide (CID 58868352) is copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide.

What is the SMILES notation for copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide?

The canonical SMILES for copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide is CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1.[Cu+2].

What is the InChIKey of copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide?

The InChIKey is GCZHFYFWVCJRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53N9O3S5.Cu/c1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4;/h9-33H,5-8,34-37H2,1-4H3;/q-2;+2.

What are the key properties of copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide?

copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide has a molecular weight of 1208.06 g/mol, XLogP of 15.32, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for copper 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide is sourced from PubChem (CID 58868352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).