3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel

C23H30N2Ni — CID 87874756

IUPAC3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel
SMILESCCCCC(=N\c1ccc(C)c(C)c1)/C(C)=N/c1cc(C)cc(C)c1.[Ni]
InChIInChI=1S/C23H30N2.Ni/c1-7-8-9-23(25-21-11-10-18(4)19(5)15-21)20(6)24-22-13-16(2)12-17(3)14-22;/h10-15H,7-9H2,1-6H3;/b24-20+,25-23+;
InChIKeyWYFGIIWOLOWOHK-JXMIAZPPSA-N
MW393.20 g/mol
LogP6.97
Rot. Bonds6

About 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel

3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel (PubChem CID 87874756) has the molecular formula C23H30N2Ni and a molecular weight of 393.20 g/mol. Its IUPAC name is 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel.

Molecular Properties

Compound Name3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel
PubChem CID87874756
Molecular FormulaC23H30N2Ni
Molecular Weight393.20 g/mol
Exact Mass392.18
IUPAC Name3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel
SMILESCCCCC(=N\c1ccc(C)c(C)c1)/C(C)=N/c1cc(C)cc(C)c1.[Ni]
InChIInChI=1S/C23H30N2.Ni/c1-7-8-9-23(25-21-11-10-18(4)19(5)15-21)20(6)24-22-13-16(2)12-17(3)14-22;/h10-15H,7-9H2,1-6H3;/b24-20+,25-23+;
InChIKeyWYFGIIWOLOWOHK-JXMIAZPPSA-N
XLogP6.97
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.20
LogP ≤ 56.97
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 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel?
The IUPAC name of 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel (CID 87874756) is 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel.
What is the SMILES notation for 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel?
The canonical SMILES for 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel is CCCCC(=N\c1ccc(C)c(C)c1)/C(C)=N/c1cc(C)cc(C)c1.[Ni].
What is the InChIKey of 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel?
The InChIKey is WYFGIIWOLOWOHK-JXMIAZPPSA-N. The full InChI is InChI=1S/C23H30N2.Ni/c1-7-8-9-23(25-21-11-10-18(4)19(5)15-21)20(6)24-22-13-16(2)12-17(3)14-22;/h10-15H,7-9H2,1-6H3;/b24-20+,25-23+;.
What are the key properties of 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel?
3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel has a molecular weight of 393.20 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel is sourced from PubChem (CID 87874756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).