copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide

C65H59CuN11O9S — CID 59111677

About copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide

copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide (PubChem CID 59111677) has the molecular formula C65H59CuN11O9S and a molecular weight of 1233.87 g/mol. Its IUPAC name is copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide.

Molecular Properties

• Compound Name: copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide
• PubChem CID: 59111677
• Molecular Formula: C65H59CuN11O9S
• Molecular Weight: 1233.87 g/mol
• Exact Mass: 1232.35
• IUPAC Name: copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide
• SMILES: O=C(NCCCCc1cccc(O)c1)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1c(C(=O)NCCCCc2ccccc2O)cccc1-6)c1c5CC(S(O)(O)O)=CC1)-c1ccc(C(=O)NCCCCc2ccccc2O)cc1-4.[Cu+2]
• InChI: InChI=1S/C65H61N11O9S.Cu/c77-42-19-11-14-37(33-42)13-5-8-30-66-63(80)41-25-28-45-50(35-41)60-72-55(45)70-59-49-34-40(64(81)67-31-9-6-17-38-15-1-3-22-52(38)78)24-27-44(49)56(71-59)73-61-51-36-43(86(83,84)85)26-29-46(51)57(74-61)69-58-47-20-12-21-48(54(47)62(75-58)76-60)65(82)68-32-10-7-18-39-16-2-4-23-53(39)79;/h1-4,11-12,14-16,19-28,33-35H,5-10,13,17-18,29-32,36H2,(H11,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85);/q;+2/p-2
• InChIKey: VNEYBCWXUHMVFO-UHFFFAOYSA-L
• XLogP: 10.55
• TPSA: 314.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.87
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide?

The IUPAC name of copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide (CID 59111677) is copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide.

What is the SMILES notation for copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide?

The canonical SMILES for copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide is O=C(NCCCCc1cccc(O)c1)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1c(C(=O)NCCCCc2ccccc2O)cccc1-6)c1c5CC(S(O)(O)O)=CC1)-c1ccc(C(=O)NCCCCc2ccccc2O)cc1-4.[Cu+2].

What is the InChIKey of copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide?

The InChIKey is VNEYBCWXUHMVFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C65H61N11O9S.Cu/c77-42-19-11-14-37(33-42)13-5-8-30-66-63(80)41-25-28-45-50(35-41)60-72-55(45)70-59-49-34-40(64(81)67-31-9-6-17-38-15-1-3-22-52(38)78)24-27-44(49)56(71-59)73-61-51-36-43(86(83,84)85)26-29-46(51)57(74-61)69-58-47-20-12-21-48(54(47)62(75-58)76-60)65(82)68-32-10-7-18-39-16-2-4-23-53(39)79;/h1-4,11-12,14-16,19-28,33-35H,5-10,13,17-18,29-32,36H2,(H11,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85);/q;+2/p-2.

What are the key properties of copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide?

copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide has a molecular weight of 1233.87 g/mol, XLogP of 10.55, 19 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for copper 5-N,25-N-bis[4-(2-hydroxyphenyl)butyl]-34-N-[4-(3-hydroxyphenyl)butyl]-16-(trihydroxy-λ4-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),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,25,34-tricarboxamide is sourced from PubChem (CID 59111677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).