1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel

C32H46N2Ni — CID 87860447

IUPAC1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel
SMILESCC(C)c1cccc(C(C)C)c1/N=C1\CCCC\C1=N/c1cc(C(C)(C)C)ccc1C(C)(C)C.[Ni]
InChIInChI=1S/C32H46N2.Ni/c1-21(2)24-14-13-15-25(22(3)4)30(24)34-28-17-12-11-16-27(28)33-29-20-23(31(5,6)7)18-19-26(29)32(8,9)10;/h13-15,18-22H,11-12,16-17H2,1-10H3;/b33-27+,34-28+;
InChIKeyDSPVHYBVPODZCP-FQZMYFPSSA-N
MW517.43 g/mol
LogP9.95
Rot. Bonds4

About 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel

1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel (PubChem CID 87860447) has the molecular formula C32H46N2Ni and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel
PubChem CID87860447
Molecular FormulaC32H46N2Ni
Molecular Weight517.43 g/mol
Exact Mass516.30
IUPAC Name1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel
SMILESCC(C)c1cccc(C(C)C)c1/N=C1\CCCC\C1=N/c1cc(C(C)(C)C)ccc1C(C)(C)C.[Ni]
InChIInChI=1S/C32H46N2.Ni/c1-21(2)24-14-13-15-25(22(3)4)30(24)34-28-17-12-11-16-27(28)33-29-20-23(31(5,6)7)18-19-26(29)32(8,9)10;/h13-15,18-22H,11-12,16-17H2,1-10H3;/b33-27+,34-28+;
InChIKeyDSPVHYBVPODZCP-FQZMYFPSSA-N
XLogP9.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel?
The IUPAC name of 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel (CID 87860447) is 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel.
What is the SMILES notation for 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel?
The canonical SMILES for 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel is CC(C)c1cccc(C(C)C)c1/N=C1\CCCC\C1=N/c1cc(C(C)(C)C)ccc1C(C)(C)C.[Ni].
What is the InChIKey of 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel?
The InChIKey is DSPVHYBVPODZCP-FQZMYFPSSA-N. The full InChI is InChI=1S/C32H46N2.Ni/c1-21(2)24-14-13-15-25(22(3)4)30(24)34-28-17-12-11-16-27(28)33-29-20-23(31(5,6)7)18-19-26(29)32(8,9)10;/h13-15,18-22H,11-12,16-17H2,1-10H3;/b33-27+,34-28+;.
What are the key properties of 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel?
1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel has a molecular weight of 517.43 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]cyclohexane-1,2-diimine;nickel is sourced from PubChem (CID 87860447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).