2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel

C33H46N2Ni — CID 87860115

IUPAC2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2cc(C(C)(C)C)ccc2C(C)(C)C)/C2CCC/1C2.[Ni]
InChIInChI=1S/C33H46N2.Ni/c1-20(2)25-12-11-13-26(21(3)4)31(25)35-30-23-15-14-22(18-23)29(30)34-28-19-24(32(5,6)7)16-17-27(28)33(8,9)10;/h11-13,16-17,19-23H,14-15,18H2,1-10H3;/b34-29+,35-30+;
InChIKeyPWSLDCFDGHECFR-OPYIAZERSA-N
MW529.44 g/mol
LogP9.80
Rot. Bonds4

About 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel

2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel (PubChem CID 87860115) has the molecular formula C33H46N2Ni and a molecular weight of 529.44 g/mol. Its IUPAC name is 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel.

Molecular Properties

Compound Name2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel
PubChem CID87860115
Molecular FormulaC33H46N2Ni
Molecular Weight529.44 g/mol
Exact Mass528.30
IUPAC Name2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2cc(C(C)(C)C)ccc2C(C)(C)C)/C2CCC/1C2.[Ni]
InChIInChI=1S/C33H46N2.Ni/c1-20(2)25-12-11-13-26(21(3)4)31(25)35-30-23-15-14-22(18-23)29(30)34-28-19-24(32(5,6)7)16-17-27(28)33(8,9)10;/h11-13,16-17,19-23H,14-15,18H2,1-10H3;/b34-29+,35-30+;
InChIKeyPWSLDCFDGHECFR-OPYIAZERSA-N
XLogP9.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
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'}

Analyze 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel?
The IUPAC name of 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel (CID 87860115) is 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel.
What is the SMILES notation for 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel?
The canonical SMILES for 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2cc(C(C)(C)C)ccc2C(C)(C)C)/C2CCC/1C2.[Ni].
What is the InChIKey of 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel?
The InChIKey is PWSLDCFDGHECFR-OPYIAZERSA-N. The full InChI is InChI=1S/C33H46N2.Ni/c1-20(2)25-12-11-13-26(21(3)4)31(25)35-30-23-15-14-22(18-23)29(30)34-28-19-24(32(5,6)7)16-17-27(28)33(8,9)10;/h11-13,16-17,19-23H,14-15,18H2,1-10H3;/b34-29+,35-30+;.
What are the key properties of 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel?
2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel has a molecular weight of 529.44 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 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel is sourced from PubChem (CID 87860115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).