bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)

C52H52N14NiO4S2 — CID 139070427

IUPACbis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)
SMILESCc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C11H11N4O2S.6C5H5N.Ni/c2*1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;6*1-2-4-6-5-3-1;/h2*2-7H,12H2,1H3;6*1-5H;/q2*-1;;;;;;;+2
InChIKeyPCWOYABTWMTJIH-UHFFFAOYSA-N
MW1059.91 g/mol
LogP10.01
Rot. Bonds6

About bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)

bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine) (PubChem CID 139070427) has the molecular formula C52H52N14NiO4S2 and a molecular weight of 1059.91 g/mol. Its IUPAC name is bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine).

Molecular Properties

Compound Namebis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)
PubChem CID139070427
Molecular FormulaC52H52N14NiO4S2
Molecular Weight1059.91 g/mol
Exact Mass1058.31
IUPAC Namebis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)
SMILESCc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C11H11N4O2S.6C5H5N.Ni/c2*1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;6*1-2-4-6-5-3-1;/h2*2-7H,12H2,1H3;6*1-5H;/q2*-1;;;;;;;+2
InChIKeyPCWOYABTWMTJIH-UHFFFAOYSA-N
XLogP10.01
TPSA277.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.91
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)?
The IUPAC name of bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine) (CID 139070427) is bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine).
What is the SMILES notation for bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)?
The canonical SMILES for bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine) is Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)?
The InChIKey is PCWOYABTWMTJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11N4O2S.6C5H5N.Ni/c2*1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;6*1-2-4-6-5-3-1;/h2*2-7H,12H2,1H3;6*1-5H;/q2*-1;;;;;;;+2.
What are the key properties of bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)?
bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine) has a molecular weight of 1059.91 g/mol, XLogP of 10.01, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine) is sourced from PubChem (CID 139070427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).