[2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)

C38H43N3Zr — CID 164823239

IUPAC[2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]Cc1cnccn1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C17H22N3.3C7H7.Zr/c1-12(2)15-6-5-7-16(13(3)4)17(15)20-11-14-10-18-8-9-19-14;3*1-7-5-3-2-4-6-7;/h5-10,12-13H,11H2,1-4H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyGWFHQFLEHDACAS-UHFFFAOYSA-N
MW633.01 g/mol
LogP10.53
Rot. Bonds5

About [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)

[2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+) (PubChem CID 164823239) has the molecular formula C38H43N3Zr and a molecular weight of 633.01 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+).

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)
PubChem CID164823239
Molecular FormulaC38H43N3Zr
Molecular Weight633.01 g/mol
Exact Mass631.25
IUPAC Name[2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]Cc1cnccn1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C17H22N3.3C7H7.Zr/c1-12(2)15-6-5-7-16(13(3)4)17(15)20-11-14-10-18-8-9-19-14;3*1-7-5-3-2-4-6-7;/h5-10,12-13H,11H2,1-4H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyGWFHQFLEHDACAS-UHFFFAOYSA-N
XLogP10.53
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.01
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)
CID 59063833
[2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)
CID 59870960
N-[2,6-di(propan-2-yl)phenyl]-2-pyrazin-2-ylethanimine;nickel
CID 87878712
carbanide;[2,6-di(propan-2-yl)phenyl]-[3-[2,6-di(propan-2-yl)phenyl]azanidylpropyl]azanide;zirconium(4+)
CID 10864172
[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)
CID 153466829
(1R)-1-(2-chlorophenyl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 81377262
[2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)
CID 153466703
(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene
CID 170526510
1-phenyl-N-(pyrazin-2-ylmethyl)propan-2-amine
CID 63011423
carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-(3-phenylazanidyl-2,3-dihydro-1H-inden-4-yl)-2-pyridinyl]methyl]azanide;hafnium(4+)
CID 158738165
2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene
CID 153466812
1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+)
CID 168852870

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)?
The IUPAC name of [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+) (CID 164823239) is [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+).
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+) is CC(C)c1cccc(C(C)C)c1[N-]Cc1cnccn1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)?
The InChIKey is GWFHQFLEHDACAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3.3C7H7.Zr/c1-12(2)15-6-5-7-16(13(3)4)17(15)20-11-14-10-18-8-9-19-14;3*1-7-5-3-2-4-6-7;/h5-10,12-13H,11H2,1-4H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)?
[2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+) has a molecular weight of 633.01 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 164823239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).