copper 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

C70H57CuN11O5S4 — CID 58836208

About copper 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

copper 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 (PubChem CID 58836208) has the molecular formula C70H57CuN11O5S4 and a molecular weight of 1324.11 g/mol. Its IUPAC name is copper 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.

Molecular Properties

• Compound Name: copper 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
• PubChem CID: 58836208
• Molecular Formula: C70H57CuN11O5S4
• Molecular Weight: 1324.11 g/mol
• Exact Mass: 1322.27
• IUPAC Name: copper 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
• 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.[Cu+2]
• InChI: InChI=1S/C70H57N11O5S4.Cu/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;/h9-37H,5-8,38-41H2,1-4H3;/q-2;+2
• InChIKey: NPFPVQBWQXIMHE-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 192.77 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.11
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of copper 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?

The IUPAC name of copper 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 (CID 58836208) is copper 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.

What is the SMILES notation for copper 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?

The canonical SMILES for copper 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 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.[Cu+2].

What is the InChIKey of copper 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?

The InChIKey is NPFPVQBWQXIMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H57N11O5S4.Cu/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;/h9-37H,5-8,38-41H2,1-4H3;/q-2;+2.

What are the key properties of copper 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?

copper 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 has a molecular weight of 1324.11 g/mol, XLogP of 14.57, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for copper 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 is sourced from PubChem (CID 58836208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).