N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate

C30H26N2NiO2 — CID 161039085

IUPACN-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate
SMILESCCc1cccc(CC)c1/N=C/c1ccccn1.[Ni+2].[O-]c1c([O-])c2ccccc2c2ccccc12
InChIInChI=1S/C16H18N2.C14H10O2.Ni/c1-3-13-8-7-9-14(4-2)16(13)18-12-15-10-5-6-11-17-15;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;/h5-12H,3-4H2,1-2H3;1-8,15-16H;/q;;+2/p-2/b18-12+;;
InChIKeyUAQKPLNPQNOPCD-JKXROLASSA-L
MW505.24 g/mol
LogP6.09
Rot. Bonds4

About N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate

N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate (PubChem CID 161039085) has the molecular formula C30H26N2NiO2 and a molecular weight of 505.24 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate
PubChem CID161039085
Molecular FormulaC30H26N2NiO2
Molecular Weight505.24 g/mol
Exact Mass504.13
IUPAC NameN-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate
SMILESCCc1cccc(CC)c1/N=C/c1ccccn1.[Ni+2].[O-]c1c([O-])c2ccccc2c2ccccc12
InChIInChI=1S/C16H18N2.C14H10O2.Ni/c1-3-13-8-7-9-14(4-2)16(13)18-12-15-10-5-6-11-17-15;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;/h5-12H,3-4H2,1-2H3;1-8,15-16H;/q;;+2/p-2/b18-12+;;
InChIKeyUAQKPLNPQNOPCD-JKXROLASSA-L
XLogP6.09
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.24
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate?
The IUPAC name of N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate (CID 161039085) is N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate.
What is the SMILES notation for N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate?
The canonical SMILES for N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate is CCc1cccc(CC)c1/N=C/c1ccccn1.[Ni+2].[O-]c1c([O-])c2ccccc2c2ccccc12.
What is the InChIKey of N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate?
The InChIKey is UAQKPLNPQNOPCD-JKXROLASSA-L. The full InChI is InChI=1S/C16H18N2.C14H10O2.Ni/c1-3-13-8-7-9-14(4-2)16(13)18-12-15-10-5-6-11-17-15;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;/h5-12H,3-4H2,1-2H3;1-8,15-16H;/q;;+2/p-2/b18-12+;;.
What are the key properties of N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate?
N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate has a molecular weight of 505.24 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate is sourced from PubChem (CID 161039085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).