dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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

C156H129Cu2N25O17S9 — CID 158031372

About dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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

dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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 (PubChem CID 158031372) has the molecular formula C156H129Cu2N25O17S9 and a molecular weight of 3041.60 g/mol. Its IUPAC name is dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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.

Molecular Properties

• Compound Name: dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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
• PubChem CID: 158031372
• Molecular Formula: C156H129Cu2N25O17S9
• Molecular Weight: 3041.60 g/mol
• Exact Mass: 3037.61
• IUPAC Name: dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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
• SMILES: CCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccccc6)c52)-c2cccc(Oc5ccc(N6CCS(=O)(=O)CC6)cc5)c2-4)c2cccc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.COC(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)OC)cc5)c2-4)c2cccc(Sc4ccc(C(=O)OC)cc4)c32)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccccc1N/C(N)=[NH+]/c1ccccc1C.N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2].[Cu+2]
• InChI: InChI=1S/C70H57N11O5S4.C56H34N8O6S3.C15H17N3.C13H13N3.2CH4O3S.2Cu/c1-5-79(6-2)69(82)42-26-34-47(35-27-42)88-55-24-14-19-50-59(55)67-74-62(50)72-65-57-49(18-12-22-53(57)86-45-32-30-44(31-33-45)81-38-40-90(84,85)41-39-81)61(71-65)73-66-58-51(20-13-23-54(58)87-46-16-10-9-11-17-46)63(75-66)77-68-60-52(64(76-67)78-68)21-15-25-56(60)89-48-36-28-43(29-37-48)70(83)80(7-3)8-4;1-68-54(65)29-17-23-32(24-18-29)71-40-14-6-11-37-43(40)52-60-48(37)58-46-35-9-4-5-10-36(35)47(57-46)59-51-44-38(12-7-15-41(44)72-33-25-19-30(20-26-33)55(66)69-2)49(61-51)63-53-45-39(50(62-52)64-53)13-8-16-42(45)73-34-27-21-31(22-28-34)56(67)70-3;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-5(2,3)4;;/h9-37H,5-8,38-41H2,1-4H3;4-28H,1-3H3;3-10H,1-2H3,(H3,16,17,18);1-10H,(H3,14,15,16);2*1H3,(H,2,3,4);;/q2*-2;;;;;2*+2
• InChIKey: FHFGDUISHPMGBO-UHFFFAOYSA-N
• XLogP: 27.10
• TPSA: 595.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3041.60
LogP ≤ 5	27.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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?

The IUPAC name of dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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 158031372) is dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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.

What is the SMILES notation for dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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?

The canonical SMILES for dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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 is CCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccccc6)c52)-c2cccc(Oc5ccc(N6CCS(=O)(=O)CC6)cc5)c2-4)c2cccc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.COC(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)OC)cc5)c2-4)c2cccc(Sc4ccc(C(=O)OC)cc4)c32)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccccc1N/C(N)=[NH+]/c1ccccc1C.N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2].[Cu+2].

What is the InChIKey of dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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?

The InChIKey is FHFGDUISHPMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H57N11O5S4.C56H34N8O6S3.C15H17N3.C13H13N3.2CH4O3S.2Cu/c1-5-79(6-2)69(82)42-26-34-47(35-27-42)88-55-24-14-19-50-59(55)67-74-62(50)72-65-57-49(18-12-22-53(57)86-45-32-30-44(31-33-45)81-38-40-90(84,85)41-39-81)61(71-65)73-66-58-51(20-13-23-54(58)87-46-16-10-9-11-17-46)63(75-66)77-68-60-52(64(76-67)78-68)21-15-25-56(60)89-48-36-28-43(29-37-48)70(83)80(7-3)8-4;1-68-54(65)29-17-23-32(24-18-29)71-40-14-6-11-37-43(40)52-60-48(37)58-46-35-9-4-5-10-36(35)47(57-46)59-51-44-38(12-7-15-41(44)72-33-25-19-30(20-26-33)55(66)69-2)49(61-51)63-53-45-39(50(62-52)64-53)13-8-16-42(45)73-34-27-21-31(22-28-34)56(67)70-3;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-5(2,3)4;;/h9-37H,5-8,38-41H2,1-4H3;4-28H,1-3H3;3-10H,1-2H3,(H3,16,17,18);1-10H,(H3,14,15,16);2*1H3,(H,2,3,4);;/q2*-2;;;;;2*+2.

What are the key properties of dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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?

dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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 has a molecular weight of 3041.60 g/mol, XLogP of 27.10, 28 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;[amino(anilino)methylidene]-phenylazanium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[14-[4-(diethylcarbamoyl)phenyl]sulfanyl-23-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-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;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 is sourced from PubChem (CID 158031372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).