ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine

C16H22N3Ni- — CID 87910252

IUPACethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine
SMILESCc1cccc(C(C)C)c1N=[Ni].[CH2-]C.c1cncnc1
InChIInChI=1S/C10H13N.C4H4N2.C2H5.Ni/c1-7(2)9-6-4-5-8(3)10(9)11;1-2-5-4-6-3-1;1-2;/h4-7H,1-3H3;1-4H;1H2,2H3;/q;;-1;
InChIKeyXHNCUVMGIGYSED-UHFFFAOYSA-N
MW315.07 g/mol
LogP4.80
Rot. Bonds2

About ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine

ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine (PubChem CID 87910252) has the molecular formula C16H22N3Ni- and a molecular weight of 315.07 g/mol. Its IUPAC name is ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine.

Molecular Properties

Compound Nameethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine
PubChem CID87910252
Molecular FormulaC16H22N3Ni-
Molecular Weight315.07 g/mol
Exact Mass314.12
IUPAC Nameethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine
SMILESCc1cccc(C(C)C)c1N=[Ni].[CH2-]C.c1cncnc1
InChIInChI=1S/C10H13N.C4H4N2.C2H5.Ni/c1-7(2)9-6-4-5-8(3)10(9)11;1-2-5-4-6-3-1;1-2;/h4-7H,1-3H3;1-4H;1H2,2H3;/q;;-1;
InChIKeyXHNCUVMGIGYSED-UHFFFAOYSA-N
XLogP4.80
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.07
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine?
The IUPAC name of ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine (CID 87910252) is ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine.
What is the SMILES notation for ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine?
The canonical SMILES for ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine is Cc1cccc(C(C)C)c1N=[Ni].[CH2-]C.c1cncnc1.
What is the InChIKey of ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine?
The InChIKey is XHNCUVMGIGYSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C4H4N2.C2H5.Ni/c1-7(2)9-6-4-5-8(3)10(9)11;1-2-5-4-6-3-1;1-2;/h4-7H,1-3H3;1-4H;1H2,2H3;/q;;-1;.
What are the key properties of ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine?
ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine has a molecular weight of 315.07 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methyl-6-propan-2-ylphenyl)iminonickel;pyrimidine is sourced from PubChem (CID 87910252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).