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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid

C32H16CuN8O12S4 — CID 3005642

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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cccc(S(=O)(=O)O)c21.[Cu+2]
InChIInChI=1S/C32H16N8O12S4.Cu/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q-2;+2
InChIKeyCMYOSIPFSOPTRC-UHFFFAOYSA-N
MW896.34 g/mol
LogP3.11
Rot. Bonds4

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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid

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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid (PubChem CID 3005642) has the molecular formula C32H16CuN8O12S4 and a molecular weight of 896.34 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid.

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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid
PubChem CID3005642
Molecular FormulaC32H16CuN8O12S4
Molecular Weight896.34 g/mol
Exact Mass894.91
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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cccc(S(=O)(=O)O)c21.[Cu+2]
InChIInChI=1S/C32H16N8O12S4.Cu/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q-2;+2
InChIKeyCMYOSIPFSOPTRC-UHFFFAOYSA-N
XLogP3.11
TPSA323.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.34
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?
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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid (CID 3005642) 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid.
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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?
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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cccc(S(=O)(=O)O)c21.[Cu+2].
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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?
The InChIKey is CMYOSIPFSOPTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O12S4.Cu/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?
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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid has a molecular weight of 896.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 14 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid is sourced from PubChem (CID 3005642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).