2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel

C46H43Cl2N2NiO2- — CID 159658131

IUPAC2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
SMILESCC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1.COC(=O)C(C)C.[CH3-].[Ni]
InChIInChI=1S/C40H30Cl2N2.C5H10O2.CH3.Ni/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30;1-4(2)5(6)7-3;;/h3-26H,1-2H3;4H,1-3H3;1H3;/q;;-1;/b43-27+,44-28+;;;
InChIKeyGISCGHCYWXLJEX-CNRKEXASSA-N
MW785.46 g/mol
LogP13.81
Rot. Bonds8

About 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel

2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel (PubChem CID 159658131) has the molecular formula C46H43Cl2N2NiO2- and a molecular weight of 785.46 g/mol. Its IUPAC name is 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel.

Molecular Properties

Compound Name2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
PubChem CID159658131
Molecular FormulaC46H43Cl2N2NiO2-
Molecular Weight785.46 g/mol
Exact Mass783.21
IUPAC Name2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
SMILESCC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1.COC(=O)C(C)C.[CH3-].[Ni]
InChIInChI=1S/C40H30Cl2N2.C5H10O2.CH3.Ni/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30;1-4(2)5(6)7-3;;/h3-26H,1-2H3;4H,1-3H3;1H3;/q;;-1;/b43-27+,44-28+;;;
InChIKeyGISCGHCYWXLJEX-CNRKEXASSA-N
XLogP13.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.46
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;1-N,2-N-bis(2,6-dichloro-4-methoxyphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methylnaphthalen-1-yl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methyl-6-propan-2-ylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine;carbanide;pentakis(methyl 2-methylpropanoate);nickel
CID 160925740
2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
CID 158389511
methyl 2-(3,4-diphenylphenyl)propanoate
CID 139706154
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
methyl 2-(2-phenylanilino)propanoate
CID 54941069
1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2,6-dimethylphenyl)-5-phenylfuran-2,3-diimine;N,N'-bis[2,6-di(propan-2-yl)phenyl]-1-phenylethane-1,2-diimine;2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine;carbanide;N-(2,6-dimethylphenyl)-1-phenyl-N'-(2,4,6-trimethylphenyl)ethane-1,2-diimine;1,2-dipyridin-2-yl-N,N'-bis(2,4,6-trimethylphenyl)ethane-1,2-diimine;hexakis(methyl 2-methylpropanoate);nickel
CID 160922568
methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate
CID 12035326
methyl 3-methylimino-2-(4-phenylbenzoyl)butanoate
CID 89181751

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel?
The IUPAC name of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel (CID 159658131) is 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel.
What is the SMILES notation for 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel?
The canonical SMILES for 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel is CC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1.COC(=O)C(C)C.[CH3-].[Ni].
What is the InChIKey of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel?
The InChIKey is GISCGHCYWXLJEX-CNRKEXASSA-N. The full InChI is InChI=1S/C40H30Cl2N2.C5H10O2.CH3.Ni/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30;1-4(2)5(6)7-3;;/h3-26H,1-2H3;4H,1-3H3;1H3;/q;;-1;/b43-27+,44-28+;;;.
What are the key properties of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel?
2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel has a molecular weight of 785.46 g/mol, XLogP of 13.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel is sourced from PubChem (CID 159658131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).