1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel

C32H32Br2N2Ni — CID 18736437

IUPAC1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
SMILESBr[Ni]Br.CCc1cccc(CC)c1/N=C1C(=N/c2c(CC)cccc2CC)/c2cccc3cccc/1c23
InChIInChI=1S/C32H32N2.2BrH.Ni/c1-5-21-13-9-14-22(6-2)29(21)33-31-26-19-11-17-25-18-12-20-27(28(25)26)32(31)34-30-23(7-3)15-10-16-24(30)8-4;;;/h9-20H,5-8H2,1-4H3;2*1H;/q;;;+2/p-2/b33-31+,34-32+;;;
InChIKeyVRQBEHIOWWUNIZ-STMNGTSKSA-L
MW663.12 g/mol
LogP10.03
Rot. Bonds6

About 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel

1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel (PubChem CID 18736437) has the molecular formula C32H32Br2N2Ni and a molecular weight of 663.12 g/mol. Its IUPAC name is 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel.

Molecular Properties

Compound Name1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
PubChem CID18736437
Molecular FormulaC32H32Br2N2Ni
Molecular Weight663.12 g/mol
Exact Mass660.03
IUPAC Name1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
SMILESBr[Ni]Br.CCc1cccc(CC)c1/N=C1C(=N/c2c(CC)cccc2CC)/c2cccc3cccc/1c23
InChIInChI=1S/C32H32N2.2BrH.Ni/c1-5-21-13-9-14-22(6-2)29(21)33-31-26-19-11-17-25-18-12-20-27(28(25)26)32(31)34-30-23(7-3)15-10-16-24(30)8-4;;;/h9-20H,5-8H2,1-4H3;2*1H;/q;;;+2/p-2/b33-31+,34-32+;;;
InChIKeyVRQBEHIOWWUNIZ-STMNGTSKSA-L
XLogP10.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.12
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
CID 20789314
N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1-N,2-N-bis(2-ethyl-6-propan-2-ylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2-ethyl-6-propan-2-ylphenyl)butane-2,3-diimine;tris(dibromonickel)
CID 158886322
2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
CID 122401623
1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 139240965
1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
CID 122229833
1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 20789308
1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
1-ethylnaphthalene;pyrene
CID 174849884
1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 102242944
1-N,2-N-bis[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 10930458
2-ethyl-6-(3-ethyl-2-hydroxyphenyl)phenol
CID 14783606
(8-ethylnaphthalen-1-yl)methanol
CID 59514335

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel?
The IUPAC name of 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel (CID 18736437) is 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel.
What is the SMILES notation for 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel?
The canonical SMILES for 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel is Br[Ni]Br.CCc1cccc(CC)c1/N=C1C(=N/c2c(CC)cccc2CC)/c2cccc3cccc/1c23.
What is the InChIKey of 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel?
The InChIKey is VRQBEHIOWWUNIZ-STMNGTSKSA-L. The full InChI is InChI=1S/C32H32N2.2BrH.Ni/c1-5-21-13-9-14-22(6-2)29(21)33-31-26-19-11-17-25-18-12-20-27(28(25)26)32(31)34-30-23(7-3)15-10-16-24(30)8-4;;;/h9-20H,5-8H2,1-4H3;2*1H;/q;;;+2/p-2/b33-31+,34-32+;;;.
What are the key properties of 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel?
1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel has a molecular weight of 663.12 g/mol, XLogP of 10.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel is sourced from PubChem (CID 18736437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).