copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide

C70H57CuN11O4S5 — CID 59289710

IUPACcopper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccccc6)c52)-c2cccc(Sc5ccc(N6CCS(=O)(=O)CC6)cc5)c2-4)c2cccc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.[Cu+2]
InChIInChI=1S/C70H57N11O4S5.Cu/c1-5-79(6-2)69(82)42-26-32-46(33-27-42)87-54-23-13-19-50-58(54)66-73-61-49-18-12-22-53(86-45-16-10-9-11-17-45)57(49)65(71-61)72-64-52-21-15-25-56(89-48-36-30-44(31-37-48)81-38-40-90(84,85)41-39-81)60(52)68(78-64)77-63-51-20-14-24-55(59(51)67(76-63)75-62(50)74-66)88-47-34-28-43(29-35-47)70(83)80(7-3)8-4;/h9-37H,5-8,38-41H2,1-4H3;/q-2;+2
InChIKeySVPKODHMGBQNKJ-UHFFFAOYSA-N
MW1340.18 g/mol
LogP14.93
Rot. Bonds15

About copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide

copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide (PubChem CID 59289710) has the molecular formula C70H57CuN11O4S5 and a molecular weight of 1340.18 g/mol. Its IUPAC name is copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Namecopper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide
PubChem CID59289710
Molecular FormulaC70H57CuN11O4S5
Molecular Weight1340.18 g/mol
Exact Mass1338.25
IUPAC Namecopper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccccc6)c52)-c2cccc(Sc5ccc(N6CCS(=O)(=O)CC6)cc5)c2-4)c2cccc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.[Cu+2]
InChIInChI=1S/C70H57N11O4S5.Cu/c1-5-79(6-2)69(82)42-26-32-46(33-27-42)87-54-23-13-19-50-58(54)66-73-61-49-18-12-22-53(86-45-16-10-9-11-17-45)57(49)65(71-61)72-64-52-21-15-25-56(89-48-36-30-44(31-37-48)81-38-40-90(84,85)41-39-81)60(52)68(78-64)77-63-51-20-14-24-55(59(51)67(76-63)75-62(50)74-66)88-47-34-28-43(29-35-47)70(83)80(7-3)8-4;/h9-37H,5-8,38-41H2,1-4H3;/q-2;+2
InChIKeySVPKODHMGBQNKJ-UHFFFAOYSA-N
XLogP14.93
TPSA183.54 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.18
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide with MolForge

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Related Compounds

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 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-lambda4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid
CID 59045706
copper 4-[[26,35-bis[[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl]-17-phenylsulfanyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
CID 157950908
Copper;3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
CID 161647642
3-(2-Ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)
CID 162056133
4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide
CID 59289711

Frequently Asked Questions

What is the IUPAC name of copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide?
The IUPAC name of copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide (CID 59289710) is copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide.
What is the SMILES notation for copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide?
The canonical SMILES for copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccccc6)c52)-c2cccc(Sc5ccc(N6CCS(=O)(=O)CC6)cc5)c2-4)c2cccc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.[Cu+2].
What is the InChIKey of copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide?
The InChIKey is SVPKODHMGBQNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H57N11O4S5.Cu/c1-5-79(6-2)69(82)42-26-32-46(33-27-42)87-54-23-13-19-50-58(54)66-73-61-49-18-12-22-53(86-45-16-10-9-11-17-45)57(49)65(71-61)72-64-52-21-15-25-56(89-48-36-30-44(31-37-48)81-38-40-90(84,85)41-39-81)60(52)68(78-64)77-63-51-20-14-24-55(59(51)67(76-63)75-62(50)74-66)88-47-34-28-43(29-35-47)70(83)80(7-3)8-4;/h9-37H,5-8,38-41H2,1-4H3;/q-2;+2.
What are the key properties of copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide?
copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide has a molecular weight of 1340.18 g/mol, XLogP of 14.93, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper 4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]sulfanyl-32-phenylsulfanyl-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide is sourced from PubChem (CID 59289710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).