copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate

C56H36CuN8O6S3 — CID 58836201

IUPACcopper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate
SMILESC=Cc1c(C(=C)Sc2ccc(C(=O)OC)cc2)c2nc3nc(nc4[n-]c(nc5nc(nc1[n-]2)-c1c(Sc2ccc(C(=O)OC)cc2)cccc1-5)c1ccccc41)-c1c(Sc2ccc(C(=O)OC)cc2)cccc1-3.[Cu+2]
InChIInChI=1S/C56H36N8O6S3.Cu/c1-6-36-43(29(2)71-33-23-17-30(18-24-33)54(65)68-3)51-59-46(36)60-52-44-39(13-9-15-41(44)72-34-25-19-31(20-26-34)55(66)69-4)49(63-52)58-47-37-11-7-8-12-38(37)48(57-47)61-53-45-40(50(62-51)64-53)14-10-16-42(45)73-35-27-21-32(22-28-35)56(67)70-5;/h6-28H,1-2H2,3-5H3;/q-2;+2
InChIKeyVYDRWJLFOBYEDT-UHFFFAOYSA-N
MW1076.70 g/mol
LogP12.04
Rot. Bonds11

About copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate

copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate (PubChem CID 58836201) has the molecular formula C56H36CuN8O6S3 and a molecular weight of 1076.70 g/mol. Its IUPAC name is copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate.

Molecular Properties

Compound Namecopper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate
PubChem CID58836201
Molecular FormulaC56H36CuN8O6S3
Molecular Weight1076.70 g/mol
Exact Mass1075.12
IUPAC Namecopper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate
SMILESC=Cc1c(C(=C)Sc2ccc(C(=O)OC)cc2)c2nc3nc(nc4[n-]c(nc5nc(nc1[n-]2)-c1c(Sc2ccc(C(=O)OC)cc2)cccc1-5)c1ccccc41)-c1c(Sc2ccc(C(=O)OC)cc2)cccc1-3.[Cu+2]
InChIInChI=1S/C56H36N8O6S3.Cu/c1-6-36-43(29(2)71-33-23-17-30(18-24-33)54(65)68-3)51-59-46(36)60-52-44-39(13-9-15-41(44)72-34-25-19-31(20-26-34)55(66)69-4)49(63-52)58-47-37-11-7-8-12-38(37)48(57-47)61-53-45-40(50(62-51)64-53)14-10-16-42(45)73-35-27-21-32(22-28-35)56(67)70-5;/h6-28H,1-2H2,3-5H3;/q-2;+2
InChIKeyVYDRWJLFOBYEDT-UHFFFAOYSA-N
XLogP12.04
TPSA184.44 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.70
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate with MolForge

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Related Compounds

ZINC methyl 5,8,14,17,23,26-hexaoctyl-2,11,20,29,42,44-hexaza-41,43-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4,6,8,10(44),11,13,15,17,19,21(42),22,24,26,28,30,32,34,36,38-henicosaene-35-carboxylate
CID 176424903
Copper methyl 4-[[8,35-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,6,11,20,29,37,39-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),20,22,24,26,28,30(37),31(36),32,34-nonadecaen-17-yl]sulfanyl]benzoate
CID 57579323
copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-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 58836195
Copper methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate
CID 58836212
Copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate
CID 58836214
Copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate
CID 58944111
copper;methyl 4-[[(2Z,11Z,28Z)-23,32-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38-pentaza-37,39,40-triazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-octadecaen-5-yl]sulfanyl]benzoate
CID 59782881
Copper propan-2-yl 2-[[17,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate
CID 147310059
Copper;[amino(anilino)methylidene]-phenylazanium;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate
CID 157704412
Copper propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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-6-yl]sulfonyl]benzoate
CID 159811044
Copper propan-2-yl 2-[[16,25,33-tris[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-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),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate
CID 160491801
Copper;[amino(anilino)methylidene]-phenylazanium;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;oxidoperoxysulfanylmethane
CID 160584626

Frequently Asked Questions

What is the IUPAC name of copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate?
The IUPAC name of copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate (CID 58836201) is copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate.
What is the SMILES notation for copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate?
The canonical SMILES for copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate is C=Cc1c(C(=C)Sc2ccc(C(=O)OC)cc2)c2nc3nc(nc4[n-]c(nc5nc(nc1[n-]2)-c1c(Sc2ccc(C(=O)OC)cc2)cccc1-5)c1ccccc41)-c1c(Sc2ccc(C(=O)OC)cc2)cccc1-3.[Cu+2].
What is the InChIKey of copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate?
The InChIKey is VYDRWJLFOBYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N8O6S3.Cu/c1-6-36-43(29(2)71-33-23-17-30(18-24-33)54(65)68-3)51-59-46(36)60-52-44-39(13-9-15-41(44)72-34-25-19-31(20-26-34)55(66)69-4)49(63-52)58-47-37-11-7-8-12-38(37)48(57-47)61-53-45-40(50(62-51)64-53)14-10-16-42(45)73-35-27-21-32(22-28-35)56(67)70-5;/h6-28H,1-2H2,3-5H3;/q-2;+2.
What are the key properties of copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate?
copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate has a molecular weight of 1076.70 g/mol, XLogP of 12.04, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper methyl 4-[[23-ethenyl-28-(4-methoxycarbonylphenyl)sulfanyl-22-[1-(4-methoxycarbonylphenyl)sulfanylethenyl]-2,11,20,25,33,35-hexaza-34,36-diazanidaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13(18),14,16,19,21,23,25,27(32),28,30-heptadecaen-14-yl]sulfanyl]benzoate is sourced from PubChem (CID 58836201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).