nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)

C32H32N2NiO2+2 — CID 5181668

IUPACnickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)
SMILES[H]/[O+]=C(/C/C(C)=N/c1ccccc1)c1ccccc1.[H]/[O+]=C(/C/C(C)=N/c1ccccc1)c1ccccc1.[Ni]
InChIInChI=1S/2C16H15NO.Ni/c2*1-13(17-15-10-6-3-7-11-15)12-16(18)14-8-4-2-5-9-14;/h2*2-11H,12H2,1H3;/p+2/b2*17-13+;
InChIKeyJRENNGQKBXKUJW-QBLAQRQGSA-P
MW535.31 g/mol
LogP7.52
Rot. Bonds8

About nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)

nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium) (PubChem CID 5181668) has the molecular formula C32H32N2NiO2+2 and a molecular weight of 535.31 g/mol. Its IUPAC name is nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium).

Molecular Properties

Compound Namenickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)
PubChem CID5181668
Molecular FormulaC32H32N2NiO2+2
Molecular Weight535.31 g/mol
Exact Mass534.18
IUPAC Namenickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)
SMILES[H]/[O+]=C(/C/C(C)=N/c1ccccc1)c1ccccc1.[H]/[O+]=C(/C/C(C)=N/c1ccccc1)c1ccccc1.[Ni]
InChIInChI=1S/2C16H15NO.Ni/c2*1-13(17-15-10-6-3-7-11-15)12-16(18)14-8-4-2-5-9-14;/h2*2-11H,12H2,1H3;/p+2/b2*17-13+;
InChIKeyJRENNGQKBXKUJW-QBLAQRQGSA-P
XLogP7.52
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.31
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dichlorotin;[3-[2-[(4-oxoniumylidene-4-phenylbutan-2-ylidene)amino]ethylimino]-1-phenylbutylidene]oxidanium
CID 4569372
bis((4-oxoniumylidene-4-phenylbutan-2-ylidene)oxidanium);oxovanadium
CID 5165107
4-N-(4-chlorophenyl)-2-N-phenylpentane-2,4-diimine
CID 126613651
CID 6711846
CID 6711846
copper;bis((1,1,1-trifluoro-4-oxoniumylidene-4-phenylbutan-2-ylidene)oxidanium)
CID 50912491
2-phenyl-2-phenyliminoethanamine
CID 118895747
triphenyl(2-phenyliminopropyl)phosphanium
CID 23415425
2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
copper;[4-[2-hydroxy-3-[(3-oxoniumylidene-1-phenylbutylidene)amino]propyl]imino-4-phenylbutan-2-ylidene]oxidanium
CID 3847635
2-phenyl-1-[(E)-1-phenylethylideneamino]guanidine
CID 13451380
2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine
CID 118404855
1-di(propan-2-yl)phosphanyl-N,1-diphenylmethanimine
CID 122373224

Frequently Asked Questions

What is the IUPAC name of nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)?
The IUPAC name of nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium) (CID 5181668) is nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium).
What is the SMILES notation for nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)?
The canonical SMILES for nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium) is [H]/[O+]=C(/C/C(C)=N/c1ccccc1)c1ccccc1.[H]/[O+]=C(/C/C(C)=N/c1ccccc1)c1ccccc1.[Ni].
What is the InChIKey of nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)?
The InChIKey is JRENNGQKBXKUJW-QBLAQRQGSA-P. The full InChI is InChI=1S/2C16H15NO.Ni/c2*1-13(17-15-10-6-3-7-11-15)12-16(18)14-8-4-2-5-9-14;/h2*2-11H,12H2,1H3;/p+2/b2*17-13+;.
What are the key properties of nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)?
nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium) has a molecular weight of 535.31 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium) is sourced from PubChem (CID 5181668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).