copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)

C86H127CuN11O9S3 — CID 138059626

IUPACcopper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)
SMILESCCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCN.O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21.[Cu+2]
InChIInChI=1S/C32H16N8O9S3.3C18H37N.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-26-18-4-2-1-3-17(18)25(33-26)34-27-20-9-6-15(51(44,45)46)12-23(20)31(38-27)40-32-24-13-16(52(47,48)49)7-10-21(24)29(39-32)35-28(19)37-30;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*9-10H,2-8,11-19H2,1H3;/q-2;;;;+2/b;3*10-9-;
InChIKeyHZOZQGDFZUAANE-HJLYZDAFSA-N
MW1618.78 g/mol
LogP21.81
Rot. Bonds48

About copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)

copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine) (PubChem CID 138059626) has the molecular formula C86H127CuN11O9S3 and a molecular weight of 1618.78 g/mol. Its IUPAC name is copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine).

Molecular Properties

Compound Namecopper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)
PubChem CID138059626
Molecular FormulaC86H127CuN11O9S3
Molecular Weight1618.78 g/mol
Exact Mass1616.83
IUPAC Namecopper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)
SMILESCCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCN.O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21.[Cu+2]
InChIInChI=1S/C32H16N8O9S3.3C18H37N.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-26-18-4-2-1-3-17(18)25(33-26)34-27-20-9-6-15(51(44,45)46)12-23(20)31(38-27)40-32-24-13-16(52(47,48)49)7-10-21(24)29(39-32)35-28(19)37-30;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*9-10H,2-8,11-19H2,1H3;/q-2;;;;+2/b;3*10-9-;
InChIKeyHZOZQGDFZUAANE-HJLYZDAFSA-N
XLogP21.81
TPSA346.71 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001618.78
LogP ≤ 521.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)?
The IUPAC name of copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine) (CID 138059626) is copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine).
What is the SMILES notation for copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)?
The canonical SMILES for copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine) is CCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCN.O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21.[Cu+2].
What is the InChIKey of copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)?
The InChIKey is HZOZQGDFZUAANE-HJLYZDAFSA-N. The full InChI is InChI=1S/C32H16N8O9S3.3C18H37N.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-26-18-4-2-1-3-17(18)25(33-26)34-27-20-9-6-15(51(44,45)46)12-23(20)31(38-27)40-32-24-13-16(52(47,48)49)7-10-21(24)29(39-32)35-28(19)37-30;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*9-10H,2-8,11-19H2,1H3;/q-2;;;;+2/b;3*10-9-;.
What are the key properties of copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine)?
copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine) has a molecular weight of 1618.78 g/mol, XLogP of 21.81, 48 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper;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),29,31,33,35-nonadecaene-6,16,24-trisulfonic acid;tris((Z)-octadec-9-en-1-amine) is sourced from PubChem (CID 138059626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).