zinc 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-6,15,24-trisulfonic acid

C32H16N8O9S3Zn — CID 58289153

IUPACzinc 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-6,15,24-trisulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21.[Zn+2]
InChIInChI=1S/C32H16N8O9S3.Zn/c41-50(42,43)14-5-8-19-22(11-14)31-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-30-23-12-15(51(44,45)46)6-9-20(23)28(37-30)39-32-24-13-16(52(47,48)49)7-10-21(24)29(38-31)40-32;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);/q-2;+2
InChIKeyWLRSIBYEEDNKKW-UHFFFAOYSA-N
MW818.12 g/mol
LogP3.87
Rot. Bonds3

About zinc 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-6,15,24-trisulfonic acid

zinc 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-6,15,24-trisulfonic acid (PubChem CID 58289153) has the molecular formula C32H16N8O9S3Zn and a molecular weight of 818.12 g/mol. Its IUPAC name is zinc 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-6,15,24-trisulfonic acid.

Molecular Properties

Compound Namezinc 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-6,15,24-trisulfonic acid
PubChem CID58289153
Molecular FormulaC32H16N8O9S3Zn
Molecular Weight818.12 g/mol
Exact Mass815.95
IUPAC Namezinc 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-6,15,24-trisulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21.[Zn+2]
InChIInChI=1S/C32H16N8O9S3.Zn/c41-50(42,43)14-5-8-19-22(11-14)31-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-30-23-12-15(51(44,45)46)6-9-20(23)28(37-30)39-32-24-13-16(52(47,48)49)7-10-21(24)29(38-31)40-32;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);/q-2;+2
InChIKeyWLRSIBYEEDNKKW-UHFFFAOYSA-N
XLogP3.87
TPSA268.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.12
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze zinc 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-6,15,24-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc 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-6,15,24-trisulfonic acid?
The IUPAC name of zinc 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-6,15,24-trisulfonic acid (CID 58289153) is zinc 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-6,15,24-trisulfonic acid.
What is the SMILES notation for zinc 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-6,15,24-trisulfonic acid?
The canonical SMILES for zinc 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-6,15,24-trisulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21.[Zn+2].
What is the InChIKey of zinc 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-6,15,24-trisulfonic acid?
The InChIKey is WLRSIBYEEDNKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O9S3.Zn/c41-50(42,43)14-5-8-19-22(11-14)31-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-30-23-12-15(51(44,45)46)6-9-20(23)28(37-30)39-32-24-13-16(52(47,48)49)7-10-21(24)29(38-31)40-32;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);/q-2;+2.
What are the key properties of zinc 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-6,15,24-trisulfonic acid?
zinc 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-6,15,24-trisulfonic acid has a molecular weight of 818.12 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 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-6,15,24-trisulfonic acid is sourced from PubChem (CID 58289153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).