copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide

C75H65CuN11O8S4 — CID 58836189

About copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide

copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide (PubChem CID 58836189) has the molecular formula C75H65CuN11O8S4 and a molecular weight of 1440.23 g/mol. Its IUPAC name is copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide.

Molecular Properties

• Compound Name: copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
• PubChem CID: 58836189
• Molecular Formula: C75H65CuN11O8S4
• Molecular Weight: 1440.23 g/mol
• Exact Mass: 1438.32
• IUPAC Name: copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
• SMILES: CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2cncc(Sc5ccc(C=O)cc5)c2-4)c2cccc(Sc4ccc(C=O)cc4)c32)cc1.[Cu+2]
• InChI: InChI=1S/C75H65N11O8S4.Cu/c1-5-91-38-34-85(35-39-92-6-2)74(89)48-22-30-52(31-23-48)96-59-16-10-12-54-63(59)71-78-66(54)77-70-62-55(13-9-15-58(62)95-50-26-18-46(44-87)19-27-50)68(80-70)82-73-65-57(42-76-43-61(65)98-51-28-20-47(45-88)21-29-51)69(84-73)83-72-64-56(67(79-71)81-72)14-11-17-60(64)97-53-32-24-49(25-33-53)75(90)86(36-40-93-7-3)37-41-94-8-4;/h9-33,42-45H,5-8,34-41H2,1-4H3;/q-2;+2
• InChIKey: WKPCEYLXZAGXLC-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 230.11 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.23
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The IUPAC name of copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide (CID 58836189) is copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide.

What is the SMILES notation for copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The canonical SMILES for copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide is CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2cncc(Sc5ccc(C=O)cc5)c2-4)c2cccc(Sc4ccc(C=O)cc4)c32)cc1.[Cu+2].

What is the InChIKey of copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The InChIKey is WKPCEYLXZAGXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H65N11O8S4.Cu/c1-5-91-38-34-85(35-39-92-6-2)74(89)48-22-30-52(31-23-48)96-59-16-10-12-54-63(59)71-78-66(54)77-70-62-55(13-9-15-58(62)95-50-26-18-46(44-87)19-27-50)68(80-70)82-73-65-57(42-76-43-61(65)98-51-28-20-47(45-88)21-29-51)69(84-73)83-72-64-56(67(79-71)81-72)14-11-17-60(64)97-53-32-24-49(25-33-53)75(90)86(36-40-93-7-3)37-41-94-8-4;/h9-33,42-45H,5-8,34-41H2,1-4H3;/q-2;+2.

What are the key properties of copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide has a molecular weight of 1440.23 g/mol, XLogP of 14.78, 28 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for copper 4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide is sourced from PubChem (CID 58836189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).