1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel

C32H46N2Ni — CID 87860206

IUPAC1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel
SMILESCC1CCC(=N\c2cc(C(C)(C)C)ccc2C(C)(C)C)/C1=N/c1c(C(C)C)cccc1C(C)C.[Ni]
InChIInChI=1S/C32H46N2.Ni/c1-20(2)24-13-12-14-25(21(3)4)30(24)34-29-22(5)15-18-27(29)33-28-19-23(31(6,7)8)16-17-26(28)32(9,10)11;/h12-14,16-17,19-22H,15,18H2,1-11H3;/b33-27+,34-29+;
InChIKeyOXHKOHHWSIUXJH-MXTHPCKQSA-N
MW517.43 g/mol
LogP9.80
Rot. Bonds4

About 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel

1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel (PubChem CID 87860206) 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]-3-methylcyclopentane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel
PubChem CID87860206
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]-3-methylcyclopentane-1,2-diimine;nickel
SMILESCC1CCC(=N\c2cc(C(C)(C)C)ccc2C(C)(C)C)/C1=N/c1c(C(C)C)cccc1C(C)C.[Ni]
InChIInChI=1S/C32H46N2.Ni/c1-20(2)24-13-12-14-25(21(3)4)30(24)34-29-22(5)15-18-27(29)33-28-19-23(31(6,7)8)16-17-26(28)32(9,10)11;/h12-14,16-17,19-22H,15,18H2,1-11H3;/b33-27+,34-29+;
InChIKeyOXHKOHHWSIUXJH-MXTHPCKQSA-N
XLogP9.80
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 ≤ 59.80
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]-3-methylcyclopentane-1,2-diimine;nickel?
The IUPAC name of 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel (CID 87860206) is 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-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]-3-methylcyclopentane-1,2-diimine;nickel?
The canonical SMILES for 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel is CC1CCC(=N\c2cc(C(C)(C)C)ccc2C(C)(C)C)/C1=N/c1c(C(C)C)cccc1C(C)C.[Ni].
What is the InChIKey of 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel?
The InChIKey is OXHKOHHWSIUXJH-MXTHPCKQSA-N. The full InChI is InChI=1S/C32H46N2.Ni/c1-20(2)24-13-12-14-25(21(3)4)30(24)34-29-22(5)15-18-27(29)33-28-19-23(31(6,7)8)16-17-26(28)32(9,10)11;/h12-14,16-17,19-22H,15,18H2,1-11H3;/b33-27+,34-29+;.
What are the key properties of 1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel?
1-N-(2,5-ditert-butylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-3-methylcyclopentane-1,2-diimine;nickel has a molecular weight of 517.43 g/mol, XLogP of 9.80, 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]-3-methylcyclopentane-1,2-diimine;nickel is sourced from PubChem (CID 87860206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).