bis(2-methylphenolate);nickel(2+);hexakis(pyridine)

C44H44N6NiO2 — CID 139170301

IUPACbis(2-methylphenolate);nickel(2+);hexakis(pyridine)
SMILESCc1ccccc1[O-].Cc1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C7H8O.6C5H5N.Ni/c2*1-6-4-2-3-5-7(6)8;6*1-2-4-6-5-3-1;/h2*2-5,8H,1H3;6*1-5H;/q;;;;;;;;+2/p-2
InChIKeyGCZSMEPGQGONPF-UHFFFAOYSA-L
MW747.57 g/mol
LogP8.62
Rot. Bonds

About bis(2-methylphenolate);nickel(2+);hexakis(pyridine)

bis(2-methylphenolate);nickel(2+);hexakis(pyridine) (PubChem CID 139170301) has the molecular formula C44H44N6NiO2 and a molecular weight of 747.57 g/mol. Its IUPAC name is bis(2-methylphenolate);nickel(2+);hexakis(pyridine).

Molecular Properties

Compound Namebis(2-methylphenolate);nickel(2+);hexakis(pyridine)
PubChem CID139170301
Molecular FormulaC44H44N6NiO2
Molecular Weight747.57 g/mol
Exact Mass746.29
IUPAC Namebis(2-methylphenolate);nickel(2+);hexakis(pyridine)
SMILESCc1ccccc1[O-].Cc1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C7H8O.6C5H5N.Ni/c2*1-6-4-2-3-5-7(6)8;6*1-2-4-6-5-3-1;/h2*2-5,8H,1H3;6*1-5H;/q;;;;;;;;+2/p-2
InChIKeyGCZSMEPGQGONPF-UHFFFAOYSA-L
XLogP8.62
TPSA123.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.57
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylphenolate);nickel(2+);hexakis(pyridine)?
The IUPAC name of bis(2-methylphenolate);nickel(2+);hexakis(pyridine) (CID 139170301) is bis(2-methylphenolate);nickel(2+);hexakis(pyridine).
What is the SMILES notation for bis(2-methylphenolate);nickel(2+);hexakis(pyridine)?
The canonical SMILES for bis(2-methylphenolate);nickel(2+);hexakis(pyridine) is Cc1ccccc1[O-].Cc1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2-methylphenolate);nickel(2+);hexakis(pyridine)?
The InChIKey is GCZSMEPGQGONPF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O.6C5H5N.Ni/c2*1-6-4-2-3-5-7(6)8;6*1-2-4-6-5-3-1;/h2*2-5,8H,1H3;6*1-5H;/q;;;;;;;;+2/p-2.
What are the key properties of bis(2-methylphenolate);nickel(2+);hexakis(pyridine)?
bis(2-methylphenolate);nickel(2+);hexakis(pyridine) has a molecular weight of 747.57 g/mol, XLogP of 8.62, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylphenolate);nickel(2+);hexakis(pyridine) is sourced from PubChem (CID 139170301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).