copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide

C56H68CuN12O8S4 — CID 171040536

IUPACcopper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(S(=O)(=O)NCC(CC)CCCC)cc1-6)c1ccc(S(=O)(=O)NCCCC)cc51)-c1ccc(S(=O)(=O)NCC(CC)CCCC)cc1-4.[Cu+2]
InChIInChI=1S/C56H68N12O8S4.Cu/c1-7-13-17-35(11-5)33-59-79(73,74)39-21-25-43-47(31-39)55-65-49-41-23-19-37(77(69,70)57-27-15-9-3)29-45(41)54(61-49)64-52-44-26-22-40(80(75,76)60-34-36(12-6)18-14-8-2)32-48(44)56(68-52)66-50-42-24-20-38(78(71,72)58-28-16-10-4)30-46(42)53(62-50)63-51(43)67-55;/h19-26,29-32,35-36,57-60H,7-18,27-28,33-34H2,1-6H3;/q-2;+2
InChIKeyKQIPXEHYJXCLEK-UHFFFAOYSA-N
MW1229.05 g/mol
LogP9.27
Rot. Bonds26

About copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide

copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide (PubChem CID 171040536) has the molecular formula C56H68CuN12O8S4 and a molecular weight of 1229.05 g/mol. Its IUPAC name is copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide.

Molecular Properties

Compound Namecopper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide
PubChem CID171040536
Molecular FormulaC56H68CuN12O8S4
Molecular Weight1229.05 g/mol
Exact Mass1227.35
IUPAC Namecopper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(S(=O)(=O)NCC(CC)CCCC)cc1-6)c1ccc(S(=O)(=O)NCCCC)cc51)-c1ccc(S(=O)(=O)NCC(CC)CCCC)cc1-4.[Cu+2]
InChIInChI=1S/C56H68N12O8S4.Cu/c1-7-13-17-35(11-5)33-59-79(73,74)39-21-25-43-47(31-39)55-65-49-41-23-19-37(77(69,70)57-27-15-9-3)29-45(41)54(61-49)64-52-44-26-22-40(80(75,76)60-34-36(12-6)18-14-8-2)32-48(44)56(68-52)66-50-42-24-20-38(78(71,72)58-28-16-10-4)30-46(42)53(62-50)63-51(43)67-55;/h19-26,29-32,35-36,57-60H,7-18,27-28,33-34H2,1-6H3;/q-2;+2
InChIKeyKQIPXEHYJXCLEK-UHFFFAOYSA-N
XLogP9.27
TPSA290.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.05
LogP ≤ 59.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide?
The IUPAC name of copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide (CID 171040536) is copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide.
What is the SMILES notation for copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide?
The canonical SMILES for copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide is CCCCNS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(S(=O)(=O)NCC(CC)CCCC)cc1-6)c1ccc(S(=O)(=O)NCCCC)cc51)-c1ccc(S(=O)(=O)NCC(CC)CCCC)cc1-4.[Cu+2].
What is the InChIKey of copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide?
The InChIKey is KQIPXEHYJXCLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68N12O8S4.Cu/c1-7-13-17-35(11-5)33-59-79(73,74)39-21-25-43-47(31-39)55-65-49-41-23-19-37(77(69,70)57-27-15-9-3)29-45(41)54(61-49)64-52-44-26-22-40(80(75,76)60-34-36(12-6)18-14-8-2)32-48(44)56(68-52)66-50-42-24-20-38(78(71,72)58-28-16-10-4)30-46(42)53(62-50)63-51(43)67-55;/h19-26,29-32,35-36,57-60H,7-18,27-28,33-34H2,1-6H3;/q-2;+2.
What are the key properties of copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide?
copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide has a molecular weight of 1229.05 g/mol, XLogP of 9.27, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper 6-N,24-N-dibutyl-15-N,33-N-bis(2-ethylhexyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide is sourced from PubChem (CID 171040536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).