N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide

C30H34Br4N4Ni2 — CID 173107657

IUPACN-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide
SMILESBr.Br.Br.Br.Cc1cc(-c2cc(C)c(/N=C/Cc3ccccn3)c(C)c2)cc(C)c1/N=C/Cc1ccccn1.[Ni].[Ni]
InChIInChI=1S/C30H30N4.4BrH.2Ni/c1-21-17-25(18-22(2)29(21)33-15-11-27-9-5-7-13-31-27)26-19-23(3)30(24(4)20-26)34-16-12-28-10-6-8-14-32-28;;;;;;/h5-10,13-20H,11-12H2,1-4H3;4*1H;;/b33-15+,34-16+;;;;;;
InChIKeyGDCJMTXLCADHHT-KOTQLUGHSA-N
MW887.63 g/mol
LogP9.57
Rot. Bonds7

About N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide

N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide (PubChem CID 173107657) has the molecular formula C30H34Br4N4Ni2 and a molecular weight of 887.63 g/mol. Its IUPAC name is N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide.

Molecular Properties

Compound NameN-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide
PubChem CID173107657
Molecular FormulaC30H34Br4N4Ni2
Molecular Weight887.63 g/mol
Exact Mass881.82
IUPAC NameN-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide
SMILESBr.Br.Br.Br.Cc1cc(-c2cc(C)c(/N=C/Cc3ccccn3)c(C)c2)cc(C)c1/N=C/Cc1ccccn1.[Ni].[Ni]
InChIInChI=1S/C30H30N4.4BrH.2Ni/c1-21-17-25(18-22(2)29(21)33-15-11-27-9-5-7-13-31-27)26-19-23(3)30(24(4)20-26)34-16-12-28-10-6-8-14-32-28;;;;;;/h5-10,13-20H,11-12H2,1-4H3;4*1H;;/b33-15+,34-16+;;;;;;
InChIKeyGDCJMTXLCADHHT-KOTQLUGHSA-N
XLogP9.57
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.63
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide?
The IUPAC name of N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide (CID 173107657) is N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide.
What is the SMILES notation for N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide?
The canonical SMILES for N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide is Br.Br.Br.Br.Cc1cc(-c2cc(C)c(/N=C/Cc3ccccn3)c(C)c2)cc(C)c1/N=C/Cc1ccccn1.[Ni].[Ni].
What is the InChIKey of N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide?
The InChIKey is GDCJMTXLCADHHT-KOTQLUGHSA-N. The full InChI is InChI=1S/C30H30N4.4BrH.2Ni/c1-21-17-25(18-22(2)29(21)33-15-11-27-9-5-7-13-31-27)26-19-23(3)30(24(4)20-26)34-16-12-28-10-6-8-14-32-28;;;;;;/h5-10,13-20H,11-12H2,1-4H3;4*1H;;/b33-15+,34-16+;;;;;;.
What are the key properties of N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide?
N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide has a molecular weight of 887.63 g/mol, XLogP of 9.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide is sourced from PubChem (CID 173107657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).