nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid

C32H56N8NiO12S4 — CID 173078670

IUPACnickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid
SMILESO=S(=O)(O)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)O)C(S(=O)(=O)O)C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Ni]
InChIInChI=1S/C32H56N8O12S4.Ni/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;/h13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);
InChIKeyUATVARFFZBFNQZ-UHFFFAOYSA-N
MW931.80 g/mol
LogP-1.93
Rot. Bonds4

About nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid

nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid (PubChem CID 173078670) has the molecular formula C32H56N8NiO12S4 and a molecular weight of 931.80 g/mol. Its IUPAC name is nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid.

Molecular Properties

Compound Namenickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid
PubChem CID173078670
Molecular FormulaC32H56N8NiO12S4
Molecular Weight931.80 g/mol
Exact Mass930.23
IUPAC Namenickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid
SMILESO=S(=O)(O)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)O)C(S(=O)(=O)O)C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Ni]
InChIInChI=1S/C32H56N8O12S4.Ni/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;/h13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);
InChIKeyUATVARFFZBFNQZ-UHFFFAOYSA-N
XLogP-1.93
TPSA313.72 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.80
LogP ≤ 5-1.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid?
The IUPAC name of nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid (CID 173078670) is nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid.
What is the SMILES notation for nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid?
The canonical SMILES for nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid is O=S(=O)(O)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)O)C(S(=O)(=O)O)C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Ni].
What is the InChIKey of nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid?
The InChIKey is UATVARFFZBFNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8O12S4.Ni/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;/h13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);.
What are the key properties of nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid?
nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid has a molecular weight of 931.80 g/mol, XLogP of -1.93, 4 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonic acid is sourced from PubChem (CID 173078670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).