N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel

C32H46N2NiO2 — CID 134991051

IUPACN,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel
SMILESCC(C)c1cccc(C(C)C)c1/N=C/C=N/c1c(C(C)C)cccc1C(C)C.COCC#CCOC.[Ni]
InChIInChI=1S/C26H36N2.C6H10O2.Ni/c1-17(2)21-11-9-12-22(18(3)4)25(21)27-15-16-28-26-23(19(5)6)13-10-14-24(26)20(7)8;1-7-5-3-4-6-8-2;/h9-20H,1-8H3;5-6H2,1-2H3;/b27-15+,28-16+;;
InChIKeyBZBSNHNFXSEMPA-HQRQQUDRSA-N
MW549.43 g/mol
LogP8.57
Rot. Bonds9

About N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel

N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel (PubChem CID 134991051) has the molecular formula C32H46N2NiO2 and a molecular weight of 549.43 g/mol. Its IUPAC name is N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel.

Molecular Properties

Compound NameN,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel
PubChem CID134991051
Molecular FormulaC32H46N2NiO2
Molecular Weight549.43 g/mol
Exact Mass548.29
IUPAC NameN,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel
SMILESCC(C)c1cccc(C(C)C)c1/N=C/C=N/c1c(C(C)C)cccc1C(C)C.COCC#CCOC.[Ni]
InChIInChI=1S/C26H36N2.C6H10O2.Ni/c1-17(2)21-11-9-12-22(18(3)4)25(21)27-15-16-28-26-23(19(5)6)13-10-14-24(26)20(7)8;1-7-5-3-4-6-8-2;/h9-20H,1-8H3;5-6H2,1-2H3;/b27-15+,28-16+;;
InChIKeyBZBSNHNFXSEMPA-HQRQQUDRSA-N
XLogP8.57
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel?
The IUPAC name of N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel (CID 134991051) is N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel.
What is the SMILES notation for N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel?
The canonical SMILES for N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel is CC(C)c1cccc(C(C)C)c1/N=C/C=N/c1c(C(C)C)cccc1C(C)C.COCC#CCOC.[Ni].
What is the InChIKey of N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel?
The InChIKey is BZBSNHNFXSEMPA-HQRQQUDRSA-N. The full InChI is InChI=1S/C26H36N2.C6H10O2.Ni/c1-17(2)21-11-9-12-22(18(3)4)25(21)27-15-16-28-26-23(19(5)6)13-10-14-24(26)20(7)8;1-7-5-3-4-6-8-2;/h9-20H,1-8H3;5-6H2,1-2H3;/b27-15+,28-16+;;.
What are the key properties of N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel?
N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel has a molecular weight of 549.43 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel is sourced from PubChem (CID 134991051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).