copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide

C63H53CuN13O3S3 — CID 58836205

About copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide

copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide (PubChem CID 58836205) has the molecular formula C63H53CuN13O3S3 and a molecular weight of 1199.95 g/mol. Its IUPAC name is copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide
• PubChem CID: 58836205
• Molecular Formula: C63H53CuN13O3S3
• Molecular Weight: 1199.95 g/mol
• Exact Mass: 1198.29
• IUPAC Name: copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide
• SMILES: CCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2nccnc32)cc1.[Cu+2]
• InChI: InChI=1S/C63H53N13O3S3.Cu/c1-7-74(8-2)61(77)36-22-28-39(29-23-36)80-45-19-13-16-42-48(45)56-66-53(42)67-57-49-44(18-15-20-46(49)81-40-30-24-37(25-31-40)62(78)75(9-3)10-4)55(70-57)71-59-51-52(65-35-34-64-51)60(73-59)72-58-50-43(54(68-56)69-58)17-14-21-47(50)82-41-32-26-38(27-33-41)63(79)76(11-5)12-6;/h13-35H,7-12H2,1-6H3;/q-2;+2
• InChIKey: HPHNWPATWQMSQB-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 192.25 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.95
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide?

The IUPAC name of copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide (CID 58836205) is copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide.

What is the SMILES notation for copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide?

The canonical SMILES for copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2nccnc32)cc1.[Cu+2].

What is the InChIKey of copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide?

The InChIKey is HPHNWPATWQMSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53N13O3S3.Cu/c1-7-74(8-2)61(77)36-22-28-39(29-23-36)80-45-19-13-16-42-48(45)56-66-53(42)67-57-49-44(18-15-20-46(49)81-40-30-24-37(25-31-40)62(78)75(9-3)10-4)55(70-57)71-59-51-52(65-35-34-64-51)60(73-59)72-58-50-43(54(68-56)69-58)17-14-21-47(50)82-41-32-26-38(27-33-41)63(79)76(11-5)12-6;/h13-35H,7-12H2,1-6H3;/q-2;+2.

What are the key properties of copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide?

copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide has a molecular weight of 1199.95 g/mol, XLogP of 12.81, 15 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-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide is sourced from PubChem (CID 58836205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).