bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)

C54H54N6Zr-2 — CID 155617079

IUPACbis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)
SMILESCc1cc(C)c(-c2cncc([N-]Cc3ccccc3)n2)c(C)c1.Cc1cc(C)c(-c2cncc([N-]Cc3ccccc3)n2)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
InChIInChI=1S/2C20H20N3.2C7H7.Zr/c2*1-14-9-15(2)20(16(3)10-14)18-12-21-13-19(23-18)22-11-17-7-5-4-6-8-17;2*1-7-5-3-2-4-6-7;/h2*4-10,12-13H,11H2,1-3H3;2*2-6H,1H2;/q4*-1;+2
InChIKeyLNPYOBZYTSNSQS-UHFFFAOYSA-N
MW878.29 g/mol
LogP14.28
Rot. Bonds8

About bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)

bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+) (PubChem CID 155617079) has the molecular formula C54H54N6Zr-2 and a molecular weight of 878.29 g/mol. Its IUPAC name is bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+).

Molecular Properties

Compound Namebis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)
PubChem CID155617079
Molecular FormulaC54H54N6Zr-2
Molecular Weight878.29 g/mol
Exact Mass876.35
IUPAC Namebis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)
SMILESCc1cc(C)c(-c2cncc([N-]Cc3ccccc3)n2)c(C)c1.Cc1cc(C)c(-c2cncc([N-]Cc3ccccc3)n2)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
InChIInChI=1S/2C20H20N3.2C7H7.Zr/c2*1-14-9-15(2)20(16(3)10-14)18-12-21-13-19(23-18)22-11-17-7-5-4-6-8-17;2*1-7-5-3-2-4-6-7;/h2*4-10,12-13H,11H2,1-3H3;2*2-6H,1H2;/q4*-1;+2
InChIKeyLNPYOBZYTSNSQS-UHFFFAOYSA-N
XLogP14.28
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.29
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
CID 164848435
[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-[5-[[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]azanidyl]pentyl]azanide;hafnium;methanidylbenzene
CID 155617082
2-(2,4,6-trimethylphenyl)quinoxaline
CID 39830827
N-methyl-6-(2,4,6-trimethylphenyl)pyrazin-2-amine
CID 113324594
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene
CID 58633366
(2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
CID 164848455
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
CID 59077179
N-methyl-N-(pyridin-3-ylmethyl)-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
CID 18967842
5-methyl-1-phenyl-3-(2,4,6-trimethylphenyl)pyrazole
CID 71416942
CID 172832210
CID 172832210
2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)
CID 162471707

Frequently Asked Questions

What is the IUPAC name of bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)?
The IUPAC name of bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+) (CID 155617079) is bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+).
What is the SMILES notation for bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)?
The canonical SMILES for bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+) is Cc1cc(C)c(-c2cncc([N-]Cc3ccccc3)n2)c(C)c1.Cc1cc(C)c(-c2cncc([N-]Cc3ccccc3)n2)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2].
What is the InChIKey of bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)?
The InChIKey is LNPYOBZYTSNSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N3.2C7H7.Zr/c2*1-14-9-15(2)20(16(3)10-14)18-12-21-13-19(23-18)22-11-17-7-5-4-6-8-17;2*1-7-5-3-2-4-6-7;/h2*4-10,12-13H,11H2,1-3H3;2*2-6H,1H2;/q4*-1;+2.
What are the key properties of bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)?
bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+) has a molecular weight of 878.29 g/mol, XLogP of 14.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+) is sourced from PubChem (CID 155617079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).