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

C56H35CuN8O6S3-3 — CID 59782881

About 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

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 (PubChem CID 59782881) has the molecular formula C56H35CuN8O6S3-3 and a molecular weight of 1075.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59782881
• Molecular Formula: C56H35CuN8O6S3-3
• Molecular Weight: 1075.69 g/mol
• Exact Mass: 1074.12
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(Sc2cccc3c2C2=N/C3=N\c3[n-]c(c4cccc(Sc5ccc(C(=O)OC)cc5)c34)/N=C3\[N-]C(/N=c4\[n-]/c(c5ccccc45)=N\2)c2cccc(Sc4ccc(C(=O)OC)cc4)c23)cc1.[Cu]
• InChI: InChI=1S/C56H35N8O6S3.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;/h4-28,48H,1-3H3;/q-3
• InChIKey: SBXSZBCVQSEPGX-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 183.00 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.69
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(Sc2cccc3c2C2=N/C3=N\c3[n-]c(c4cccc(Sc5ccc(C(=O)OC)cc5)c34)/N=C3\[N-]C(/N=c4\[n-]/c(c5ccccc45)=N\2)c2cccc(Sc4ccc(C(=O)OC)cc4)c23)cc1.[Cu].

What is the InChIKey of 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?

The InChIKey is SBXSZBCVQSEPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N8O6S3.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;/h4-28,48H,1-3H3;/q-3;.

What are the key properties of 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?

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 has a molecular weight of 1075.69 g/mol, XLogP of 10.97, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59782881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).