bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel

C60H86N4Ni2O2-2 — CID 139170937

IUPACbis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
SMILESC/C([O-])=C(\C)[O-].CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni].[Ni]
InChIInChI=1S/2C28H40N2.C4H8O2.2Ni/c2*1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;1-3(5)4(2)6;;/h2*11-20H,1-10H3;5-6H,1-2H3;;/p-2/b2*29-21+,30-22+;4-3-;;
InChIKeyNEMWAYLLZYIUGQ-NUXSBLOVSA-L
MW1012.76 g/mol
LogP17.08
Rot. Bonds14

About bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel

bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel (PubChem CID 139170937) has the molecular formula C60H86N4Ni2O2-2 and a molecular weight of 1012.76 g/mol. Its IUPAC name is bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel.

Molecular Properties

Compound Namebis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
PubChem CID139170937
Molecular FormulaC60H86N4Ni2O2-2
Molecular Weight1012.76 g/mol
Exact Mass1010.55
IUPAC Namebis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
SMILESC/C([O-])=C(\C)[O-].CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni].[Ni]
InChIInChI=1S/2C28H40N2.C4H8O2.2Ni/c2*1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;1-3(5)4(2)6;;/h2*11-20H,1-10H3;5-6H,1-2H3;;/p-2/b2*29-21+,30-22+;4-3-;;
InChIKeyNEMWAYLLZYIUGQ-NUXSBLOVSA-L
XLogP17.08
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.76
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147
CID 102466319
CID 102466319
2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
bis(dibromopalladium);3-N-[2,6-di(propan-2-yl)phenyl]-2-N-[4-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]-2,3,5,6-tetramethylphenyl]butane-2,3-diimine
CID 20750698
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene
CID 139167024
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
[2,6-di(propan-2-yl)phenyl]-[3-[2,6-di(propan-2-yl)phenyl]iminobut-1-en-2-yl]azanide
CID 23523221
bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
CID 139130538
N-(2-methyl-6-propan-2-ylphenyl)propan-2-imine
CID 123174070
carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane
CID 159826802
2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol
CID 139199827

Frequently Asked Questions

What is the IUPAC name of bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel?
The IUPAC name of bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel (CID 139170937) is bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel.
What is the SMILES notation for bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel?
The canonical SMILES for bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel is C/C([O-])=C(\C)[O-].CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni].[Ni].
What is the InChIKey of bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel?
The InChIKey is NEMWAYLLZYIUGQ-NUXSBLOVSA-L. The full InChI is InChI=1S/2C28H40N2.C4H8O2.2Ni/c2*1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;1-3(5)4(2)6;;/h2*11-20H,1-10H3;5-6H,1-2H3;;/p-2/b2*29-21+,30-22+;4-3-;;.
What are the key properties of bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel?
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel has a molecular weight of 1012.76 g/mol, XLogP of 17.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel is sourced from PubChem (CID 139170937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).