1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel

C31H31N2Ni- — CID 20789314

IUPAC1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
SMILESCCc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2CC)/c2cccc3cccc/1c23.[CH3-].[Ni]
InChIInChI=1S/C30H28N2.CH3.Ni/c1-5-21-13-7-11-19(3)27(21)31-29-24-17-9-15-23-16-10-18-25(26(23)24)30(29)32-28-20(4)12-8-14-22(28)6-2;;/h7-18H,5-6H2,1-4H3;1H3;/q;-1;/b31-29+,32-30+;;
InChIKeyKGQLEKFVPMEWDF-FBYWTXOISA-N
MW490.30 g/mol
LogP8.28
Rot. Bonds4

About 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel

1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel (PubChem CID 20789314) has the molecular formula C31H31N2Ni- and a molecular weight of 490.30 g/mol. Its IUPAC name is 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
PubChem CID20789314
Molecular FormulaC31H31N2Ni-
Molecular Weight490.30 g/mol
Exact Mass489.18
IUPAC Name1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
SMILESCCc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2CC)/c2cccc3cccc/1c23.[CH3-].[Ni]
InChIInChI=1S/C30H28N2.CH3.Ni/c1-5-21-13-7-11-19(3)27(21)31-29-24-17-9-15-23-16-10-18-25(26(23)24)30(29)32-28-20(4)12-8-14-22(28)6-2;;/h7-18H,5-6H2,1-4H3;1H3;/q;-1;/b31-29+,32-30+;;
InChIKeyKGQLEKFVPMEWDF-FBYWTXOISA-N
XLogP8.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.30
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 18736437
1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
CID 122229833
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(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 20789308
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine
CID 177394081
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 102526185
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
carbanide;1-N,2-N-diphenylacenaphthylene-1,2-diimine;nickel
CID 59475428
2-N-(2,6-dimethylphenyl)-1-N-(2-morpholin-4-ylethyl)acenaphthylene-1,2-diimine
CID 58722068
methyl N'-(2-ethyl-6-methylphenyl)carbamimidothioate
CID 45094873
1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 102242944

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel?
The IUPAC name of 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel (CID 20789314) is 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel.
What is the SMILES notation for 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel?
The canonical SMILES for 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel is CCc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2CC)/c2cccc3cccc/1c23.[CH3-].[Ni].
What is the InChIKey of 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel?
The InChIKey is KGQLEKFVPMEWDF-FBYWTXOISA-N. The full InChI is InChI=1S/C30H28N2.CH3.Ni/c1-5-21-13-7-11-19(3)27(21)31-29-24-17-9-15-23-16-10-18-25(26(23)24)30(29)32-28-20(4)12-8-14-22(28)6-2;;/h7-18H,5-6H2,1-4H3;1H3;/q;-1;/b31-29+,32-30+;;.
What are the key properties of 1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel?
1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel has a molecular weight of 490.30 g/mol, XLogP of 8.28, 4 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-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel is sourced from PubChem (CID 20789314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).