bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel

C28H26N6NiO6 — CID 4235114

IUPACbis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel
SMILESCc1cccc(C/N=C/c2cc([N+](=O)[O-])ccc2O)n1.Cc1cccc(CN=Cc2cc([N+](=O)[O-])ccc2O)n1.[Ni]
InChIInChI=1S/2C14H13N3O3.Ni/c2*1-10-3-2-4-12(16-10)9-15-8-11-7-13(17(19)20)5-6-14(11)18;/h2*2-8,18H,9H2,1H3;/b15-8+;;
InChIKeyGVPIXVKVLAZVQN-OLIKVXRNSA-N
MW601.25 g/mol
LogP5.24
Rot. Bonds8

About bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel

bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel (PubChem CID 4235114) has the molecular formula C28H26N6NiO6 and a molecular weight of 601.25 g/mol. Its IUPAC name is bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel.

Molecular Properties

Compound Namebis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel
PubChem CID4235114
Molecular FormulaC28H26N6NiO6
Molecular Weight601.25 g/mol
Exact Mass600.13
IUPAC Namebis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel
SMILESCc1cccc(C/N=C/c2cc([N+](=O)[O-])ccc2O)n1.Cc1cccc(CN=Cc2cc([N+](=O)[O-])ccc2O)n1.[Ni]
InChIInChI=1S/2C14H13N3O3.Ni/c2*1-10-3-2-4-12(16-10)9-15-8-11-7-13(17(19)20)5-6-14(11)18;/h2*2-8,18H,9H2,1H3;/b15-8+;;
InChIKeyGVPIXVKVLAZVQN-OLIKVXRNSA-N
XLogP5.24
TPSA177.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.25
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel?
The IUPAC name of bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel (CID 4235114) is bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel.
What is the SMILES notation for bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel?
The canonical SMILES for bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel is Cc1cccc(C/N=C/c2cc([N+](=O)[O-])ccc2O)n1.Cc1cccc(CN=Cc2cc([N+](=O)[O-])ccc2O)n1.[Ni].
What is the InChIKey of bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel?
The InChIKey is GVPIXVKVLAZVQN-OLIKVXRNSA-N. The full InChI is InChI=1S/2C14H13N3O3.Ni/c2*1-10-3-2-4-12(16-10)9-15-8-11-7-13(17(19)20)5-6-14(11)18;/h2*2-8,18H,9H2,1H3;/b15-8+;;.
What are the key properties of bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel?
bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel has a molecular weight of 601.25 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel is sourced from PubChem (CID 4235114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).