copper;[amino(anilino)methylidene]-phenylazanium;ethane;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

C71H54CuN11O6S3+ — CID 160969487

About copper;[amino(anilino)methylidene]-phenylazanium;ethane;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

copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 160969487) has the molecular formula C71H54CuN11O6S3+ and a molecular weight of 1317.03 g/mol. Its IUPAC name is copper;[amino(anilino)methylidene]-phenylazanium;ethane;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: copper;[amino(anilino)methylidene]-phenylazanium;ethane;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: 160969487
• Molecular Formula: C71H54CuN11O6S3+
• Molecular Weight: 1317.03 g/mol
• Exact Mass: 1315.27
• IUPAC Name: copper;[amino(anilino)methylidene]-phenylazanium;ethane;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: CC.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.N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2]
• InChI: InChI=1S/C56H34N8O6S3.C13H13N3.C2H6.Cu/c1-68-54(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;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2;/h4-28H,1-3H3;1-10H,(H3,14,15,16);1-2H3;/q-2;;;+2/p+1
• InChIKey: SYBKBEDSCGNURA-UHFFFAOYSA-O
• XLogP: 13.79
• TPSA: 236.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.03
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 160969487) is copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 CC.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.N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2].

What is the InChIKey of copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 SYBKBEDSCGNURA-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H34N8O6S3.C13H13N3.C2H6.Cu/c1-68-54(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;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2;/h4-28H,1-3H3;1-10H,(H3,14,15,16);1-2H3;/q-2;;;+2/p+1.

What are the key properties of copper;[amino(anilino)methylidene]-phenylazanium;ethane;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?

copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 1317.03 g/mol, XLogP of 13.79, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for copper;[amino(anilino)methylidene]-phenylazanium;ethane;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 160969487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).