copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron

C32H16CuN8O6S2 — CID 154728417

IUPACcopper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron
SMILESO=S(=O)([O-])c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccc(S(=O)(=O)[O-])cc51)-c1ccccc1-4.[Cu+2].[H+].[H+]
InChIInChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;+2
InChIKeyYPMYJDTZENTWIV-UHFFFAOYSA-N
MW736.21 g/mol
LogP4.16
Rot. Bonds2

About copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron

copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron (PubChem CID 154728417) has the molecular formula C32H16CuN8O6S2 and a molecular weight of 736.21 g/mol. Its IUPAC name is copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron.

Molecular Properties

Compound Namecopper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron
PubChem CID154728417
Molecular FormulaC32H16CuN8O6S2
Molecular Weight736.21 g/mol
Exact Mass734.99
IUPAC Namecopper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron
SMILESO=S(=O)([O-])c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccc(S(=O)(=O)[O-])cc51)-c1ccccc1-4.[Cu+2].[H+].[H+]
InChIInChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;+2
InChIKeyYPMYJDTZENTWIV-UHFFFAOYSA-N
XLogP4.16
TPSA219.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron?
The IUPAC name of copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron (CID 154728417) is copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron.
What is the SMILES notation for copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron?
The canonical SMILES for copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron is O=S(=O)([O-])c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccc(S(=O)(=O)[O-])cc51)-c1ccccc1-4.[Cu+2].[H+].[H+].
What is the InChIKey of copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron?
The InChIKey is YPMYJDTZENTWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;+2.
What are the key properties of copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron?
copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron has a molecular weight of 736.21 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron is sourced from PubChem (CID 154728417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).