copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide

C72H64CuN16O4S4 — CID 58836197

IUPACcopper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cncc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cncc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cncc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cncc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.[Cu+2]
InChIInChI=1S/C72H64N16O4S4.Cu/c1-9-85(10-2)69(89)41-17-25-45(26-18-41)93-53-37-73-33-49-57(53)65-77-61(49)82-66-59-51(35-75-39-55(59)95-47-29-21-43(22-30-47)71(91)87(13-5)14-6)63(79-66)84-68-60-52(36-76-40-56(60)96-48-31-23-44(24-32-48)72(92)88(15-7)16-8)64(80-68)83-67-58-50(62(78-67)81-65)34-74-38-54(58)94-46-27-19-42(20-28-46)70(90)86(11-3)12-4;/h17-40H,9-16H2,1-8H3;/q-2;+2
InChIKeyYKBXCNBJECBDNE-UHFFFAOYSA-N
MW1409.23 g/mol
LogP14.24
Rot. Bonds20

About copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide

copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide (PubChem CID 58836197) has the molecular formula C72H64CuN16O4S4 and a molecular weight of 1409.23 g/mol. Its IUPAC name is copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide.

Molecular Properties

Compound Namecopper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide
PubChem CID58836197
Molecular FormulaC72H64CuN16O4S4
Molecular Weight1409.23 g/mol
Exact Mass1407.35
IUPAC Namecopper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cncc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cncc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cncc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cncc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.[Cu+2]
InChIInChI=1S/C72H64N16O4S4.Cu/c1-9-85(10-2)69(89)41-17-25-45(26-18-41)93-53-37-73-33-49-57(53)65-77-61(49)82-66-59-51(35-75-39-55(59)95-47-29-21-43(22-30-47)71(91)87(13-5)14-6)63(79-66)84-68-60-52(36-76-40-56(60)96-48-31-23-44(24-32-48)72(92)88(15-7)16-8)64(80-68)83-67-58-50(62(78-67)81-65)34-74-38-54(58)94-46-27-19-42(20-28-46)70(90)86(11-3)12-4;/h17-40H,9-16H2,1-8H3;/q-2;+2
InChIKeyYKBXCNBJECBDNE-UHFFFAOYSA-N
XLogP14.24
TPSA238.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.23
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide with MolForge

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Related Compounds

copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
CID 58836189
copper 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,39-heptaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide
CID 58836191
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
copper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;bis(tris(2-ethoxyethyl)azanium)
CID 162239869
N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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-8-yl]sulfanyl]benzamide
CID 58836198

Frequently Asked Questions

What is the IUPAC name of copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide?
The IUPAC name of copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide (CID 58836197) is copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide.
What is the SMILES notation for copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide?
The canonical SMILES for copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide is CCN(CC)C(=O)c1ccc(Sc2cncc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cncc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cncc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cncc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.[Cu+2].
What is the InChIKey of copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide?
The InChIKey is YKBXCNBJECBDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64N16O4S4.Cu/c1-9-85(10-2)69(89)41-17-25-45(26-18-41)93-53-37-73-33-49-57(53)65-77-61(49)82-66-59-51(35-75-39-55(59)95-47-29-21-43(22-30-47)71(91)87(13-5)14-6)63(79-66)84-68-60-52(36-76-40-56(60)96-48-31-23-44(24-32-48)72(92)88(15-7)16-8)64(80-68)83-67-58-50(62(78-67)81-65)34-74-38-54(58)94-46-27-19-42(20-28-46)70(90)86(11-3)12-4;/h17-40H,9-16H2,1-8H3;/q-2;+2.
What are the key properties of copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide?
copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide has a molecular weight of 1409.23 g/mol, XLogP of 14.24, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-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-8-yl]sulfanyl]benzamide is sourced from PubChem (CID 58836197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).