2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)

C34H28Br6N2NiO4 — CID 87878745

IUPAC2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
SMILESCCCC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[Ni+2].[O-]c1c([O-])c(Br)c2c(c1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2
InChIInChI=1S/C22H28N2.C12H2Br6O4.Ni/c1-7-10-20(24-22-17(4)13-9-14-18(22)5)19(6)23-21-15(2)11-8-12-16(21)3;13-1-2(14)4(16)10-9(3(1)15)21-11-5(17)7(19)8(20)6(18)12(11)22-10;/h8-9,11-14H,7,10H2,1-6H3;19-20H;/q;;+2/p-2/b23-19+,24-20+;;
InChIKeyAKUBGPCLQUWFBS-WTOLGGCHSA-L
MW1066.72 g/mol
LogP12.89
Rot. Bonds5

About 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)

2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) (PubChem CID 87878745) has the molecular formula C34H28Br6N2NiO4 and a molecular weight of 1066.72 g/mol. Its IUPAC name is 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+).

Molecular Properties

Compound Name2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
PubChem CID87878745
Molecular FormulaC34H28Br6N2NiO4
Molecular Weight1066.72 g/mol
Exact Mass1059.65
IUPAC Name2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
SMILESCCCC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[Ni+2].[O-]c1c([O-])c(Br)c2c(c1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2
InChIInChI=1S/C22H28N2.C12H2Br6O4.Ni/c1-7-10-20(24-22-17(4)13-9-14-18(22)5)19(6)23-21-15(2)11-8-12-16(21)3;13-1-2(14)4(16)10-9(3(1)15)21-11-5(17)7(19)8(20)6(18)12(11)22-10;/h8-9,11-14H,7,10H2,1-6H3;19-20H;/q;;+2/p-2/b23-19+,24-20+;;
InChIKeyAKUBGPCLQUWFBS-WTOLGGCHSA-L
XLogP12.89
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.72
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N,3-N-bis(2,6-dimethylphenyl)-6-trimethylsilyloxyhexane-2,3-diimine;bromonickel;carbanide
CID 21131773
6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate
CID 101119582
4,5-bis[(2,6-dimethylphenyl)imino]-N,N-bis(2-trimethylsilyloxyethyl)hexan-1-amine;dibromonickel
CID 21131730
7-cyclopentyl-2-N,3-N-bis(2,6-dimethylphenyl)heptane-2,3-diimine;tetrachlorotitanium
CID 140632539
1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
CID 87878787
4-N,5-N-bis(2,6-dimethylphenyl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine;carbanide;nickel(2+)
CID 59075453
2-N,3-N-bis(4-bromo-2,6-dimethylphenyl)-6-trimethylsilyloxyhexane-2,3-diimine
CID 21131746
acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium
CID 59114907
4-N,5-N-bis(2,6-dimethylphenyl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine;dibromonickel
CID 24941636
N-(2,6-dimethylphenyl)ethanimidoyl chloride
CID 14927956
5-N,6-N-bis(2,6-dimethylphenyl)-1,10-bis(trimethylsilyloxy)decane-5,6-diimine
CID 21131778
N-(2,6-dimethylphenyl)heptanimidoyl chloride
CID 15323894

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)?
The IUPAC name of 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) (CID 87878745) is 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+).
What is the SMILES notation for 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)?
The canonical SMILES for 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) is CCCC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[Ni+2].[O-]c1c([O-])c(Br)c2c(c1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2.
What is the InChIKey of 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)?
The InChIKey is AKUBGPCLQUWFBS-WTOLGGCHSA-L. The full InChI is InChI=1S/C22H28N2.C12H2Br6O4.Ni/c1-7-10-20(24-22-17(4)13-9-14-18(22)5)19(6)23-21-15(2)11-8-12-16(21)3;13-1-2(14)4(16)10-9(3(1)15)21-11-5(17)7(19)8(20)6(18)12(11)22-10;/h8-9,11-14H,7,10H2,1-6H3;19-20H;/q;;+2/p-2/b23-19+,24-20+;;.
What are the key properties of 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)?
2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) has a molecular weight of 1066.72 g/mol, XLogP of 12.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) is sourced from PubChem (CID 87878745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).