tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)

C32H12N8Na4NiO12S4 — CID 22836350

IUPACtetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)
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)c1cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+].[Ni+2]
InChIInChI=1S/C32H16N8O12S4.4Na.Ni/c41-53(42,43)13-1-5-17-21(9-13)29-34-25(17)33-26-18-6-2-15(55(47,48)49)11-23(18)31(35-26)40-32-24-12-16(56(50,51)52)4-8-20(24)28(39-32)38-30-22-10-14(54(44,45)46)3-7-19(22)27(36-29)37-30;;;;;/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;4*+1;+2/p-4
InChIKeyUAMQBHBCNOEWGQ-UHFFFAOYSA-J
MW979.41 g/mol
LogP-10.24
Rot. Bonds4

About tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)

tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+) (PubChem CID 22836350) has the molecular formula C32H12N8Na4NiO12S4 and a molecular weight of 979.41 g/mol. Its IUPAC name is tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+).

Molecular Properties

Compound Nametetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)
PubChem CID22836350
Molecular FormulaC32H12N8Na4NiO12S4
Molecular Weight979.41 g/mol
Exact Mass977.84
IUPAC Nametetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)
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)c1cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+].[Ni+2]
InChIInChI=1S/C32H16N8O12S4.4Na.Ni/c41-53(42,43)13-1-5-17-21(9-13)29-34-25(17)33-26-18-6-2-15(55(47,48)49)11-23(18)31(35-26)40-32-24-12-16(56(50,51)52)4-8-20(24)28(39-32)38-30-22-10-14(54(44,45)46)3-7-19(22)27(36-29)37-30;;;;;/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;4*+1;+2/p-4
InChIKeyUAMQBHBCNOEWGQ-UHFFFAOYSA-J
XLogP-10.24
TPSA334.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.41
LogP ≤ 5-10.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)?
The IUPAC name of tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+) (CID 22836350) is tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+).
What is the SMILES notation for tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)?
The canonical SMILES for tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+) 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)c1cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+].[Ni+2].
What is the InChIKey of tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)?
The InChIKey is UAMQBHBCNOEWGQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H16N8O12S4.4Na.Ni/c41-53(42,43)13-1-5-17-21(9-13)29-34-25(17)33-26-18-6-2-15(55(47,48)49)11-23(18)31(35-26)40-32-24-12-16(56(50,51)52)4-8-20(24)28(39-32)38-30-22-10-14(54(44,45)46)3-7-19(22)27(36-29)37-30;;;;;/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;4*+1;+2/p-4.
What are the key properties of tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+)?
tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+) has a molecular weight of 979.41 g/mol, XLogP of -10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;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(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;nickel(2+) is sourced from PubChem (CID 22836350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).