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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid

C32H16CuN8O6S2 — CID 58982684

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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid
SMILESO=S(=O)(O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1cccc(S(=O)(=O)O)c21.[Cu+2]
InChIInChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-29(19)36-27-16-8-2-1-7-15(16)25(34-27)33-26-17-9-3-4-10-18(17)28(35-26)37-31-24-20(30(39-31)40-32)12-6-14-22(24)48(44,45)46;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;+2
InChIKeyDNRJUQIFCIAPBI-UHFFFAOYSA-N
MW736.21 g/mol
LogP4.62
Rot. Bonds2

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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid

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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid (PubChem CID 58982684) has the molecular formula C32H16CuN8O6S2 and a molecular weight of 736.21 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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid.

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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid
PubChem CID58982684
Molecular FormulaC32H16CuN8O6S2
Molecular Weight736.21 g/mol
Exact Mass734.99
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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid
SMILESO=S(=O)(O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1cccc(S(=O)(=O)O)c21.[Cu+2]
InChIInChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-29(19)36-27-16-8-2-1-7-15(16)25(34-27)33-26-17-9-3-4-10-18(17)28(35-26)37-31-24-20(30(39-31)40-32)12-6-14-22(24)48(44,45)46;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;+2
InChIKeyDNRJUQIFCIAPBI-UHFFFAOYSA-N
XLogP4.62
TPSA214.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.21
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid 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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid?
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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid (CID 58982684) 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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid.
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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid?
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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid is O=S(=O)(O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1cccc(S(=O)(=O)O)c21.[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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid?
The InChIKey is DNRJUQIFCIAPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-29(19)36-27-16-8-2-1-7-15(16)25(34-27)33-26-17-9-3-4-10-18(17)28(35-26)37-31-24-20(30(39-31)40-32)12-6-14-22(24)48(44,45)46;/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 2,11,20,29,38,40-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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid?
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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid has a molecular weight of 736.21 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 10 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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-5,14-disulfonic acid is sourced from PubChem (CID 58982684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).