hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate

C38H21N9NiO14S5 — CID 165359575

IUPAChydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate
SMILESO=S(=O)([O-])c1ccc(NS(=O)(=O)c2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(S(=O)(=O)[O-])c52)-c2cccc(S(=O)(=O)[O-])c2-4)c2cccc(S(=O)(=O)[O-])c32)cc1.[H+].[H+].[H+].[H+].[Ni+2]
InChIInChI=1S/C38H21N9O14S5.Ni/c48-62(49,47-17-13-15-18(16-14-17)63(50,51)52)23-9-1-5-19-27(23)35-39-31(19)41-36-29-21(7-3-11-25(29)65(56,57)58)33(43-36)45-38-30-22(8-4-12-26(30)66(59,60)61)34(46-38)44-37-28-20(32(40-35)42-37)6-2-10-24(28)64(53,54)55;/h1-16,47H,(H4-2,39,40,41,42,43,44,45,46,50,51,52,53,54,55,56,57,58,59,60,61);/q-2;+2
InChIKeyMUZVDXSUBSNMIZ-UHFFFAOYSA-N
MW1046.66 g/mol
LogP2.99
Rot. Bonds7

About hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate

hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate (PubChem CID 165359575) has the molecular formula C38H21N9NiO14S5 and a molecular weight of 1046.66 g/mol. Its IUPAC name is hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate.

Molecular Properties

Compound Namehydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate
PubChem CID165359575
Molecular FormulaC38H21N9NiO14S5
Molecular Weight1046.66 g/mol
Exact Mass1044.92
IUPAC Namehydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate
SMILESO=S(=O)([O-])c1ccc(NS(=O)(=O)c2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(S(=O)(=O)[O-])c52)-c2cccc(S(=O)(=O)[O-])c2-4)c2cccc(S(=O)(=O)[O-])c32)cc1.[H+].[H+].[H+].[H+].[Ni+2]
InChIInChI=1S/C38H21N9O14S5.Ni/c48-62(49,47-17-13-15-18(16-14-17)63(50,51)52)23-9-1-5-19-27(23)35-39-31(19)41-36-29-21(7-3-11-25(29)65(56,57)58)33(43-36)45-38-30-22(8-4-12-26(30)66(59,60)61)34(46-38)44-37-28-20(32(40-35)42-37)6-2-10-24(28)64(53,54)55;/h1-16,47H,(H4-2,39,40,41,42,43,44,45,46,50,51,52,53,54,55,56,57,58,59,60,61);/q-2;+2
InChIKeyMUZVDXSUBSNMIZ-UHFFFAOYSA-N
XLogP2.99
TPSA380.51 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.66
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate?
The IUPAC name of hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate (CID 165359575) is hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate.
What is the SMILES notation for hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate?
The canonical SMILES for hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate is O=S(=O)([O-])c1ccc(NS(=O)(=O)c2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(S(=O)(=O)[O-])c52)-c2cccc(S(=O)(=O)[O-])c2-4)c2cccc(S(=O)(=O)[O-])c32)cc1.[H+].[H+].[H+].[H+].[Ni+2].
What is the InChIKey of hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate?
The InChIKey is MUZVDXSUBSNMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N9O14S5.Ni/c48-62(49,47-17-13-15-18(16-14-17)63(50,51)52)23-9-1-5-19-27(23)35-39-31(19)41-36-29-21(7-3-11-25(29)65(56,57)58)33(43-36)45-38-30-22(8-4-12-26(30)66(59,60)61)34(46-38)44-37-28-20(32(40-35)42-37)6-2-10-24(28)64(53,54)55;/h1-16,47H,(H4-2,39,40,41,42,43,44,45,46,50,51,52,53,54,55,56,57,58,59,60,61);/q-2;+2.
What are the key properties of hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate?
hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate has a molecular weight of 1046.66 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate is sourced from PubChem (CID 165359575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).