[1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)

C46H53N3Zr- — CID 162471699

IUPAC[1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)
SMILESCc1cc(C(Cc2ccccc2)[N-]c2c(C(C)C)cccc2C(C)C)nn1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C25H32N3.3C7H7.Zr/c1-17(2)21-13-10-14-22(18(3)4)25(21)26-23(16-20-11-8-7-9-12-20)24-15-19(5)28(6)27-24;3*1-7-5-3-2-4-6-7;/h7-15,17-18,23H,16H2,1-6H3;3*2-6H,1H2;/q4*-1;+3
InChIKeyJAAIADOKESVHHG-UHFFFAOYSA-N
MW739.18 g/mol
LogP12.57
Rot. Bonds7

About [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)

[1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+) (PubChem CID 162471699) has the molecular formula C46H53N3Zr- and a molecular weight of 739.18 g/mol. Its IUPAC name is [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+).

Molecular Properties

Compound Name[1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)
PubChem CID162471699
Molecular FormulaC46H53N3Zr-
Molecular Weight739.18 g/mol
Exact Mass737.33
IUPAC Name[1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)
SMILESCc1cc(C(Cc2ccccc2)[N-]c2c(C(C)C)cccc2C(C)C)nn1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C25H32N3.3C7H7.Zr/c1-17(2)21-13-10-14-22(18(3)4)25(21)26-23(16-20-11-8-7-9-12-20)24-15-19(5)28(6)27-24;3*1-7-5-3-2-4-6-7;/h7-15,17-18,23H,16H2,1-6H3;3*2-6H,1H2;/q4*-1;+3
InChIKeyJAAIADOKESVHHG-UHFFFAOYSA-N
XLogP12.57
TPSA31.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.18
LogP ≤ 512.57
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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Frequently Asked Questions

What is the IUPAC name of [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)?
The IUPAC name of [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+) (CID 162471699) is [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+).
What is the SMILES notation for [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)?
The canonical SMILES for [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+) is Cc1cc(C(Cc2ccccc2)[N-]c2c(C(C)C)cccc2C(C)C)nn1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].
What is the InChIKey of [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)?
The InChIKey is JAAIADOKESVHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N3.3C7H7.Zr/c1-17(2)21-13-10-14-22(18(3)4)25(21)26-23(16-20-11-8-7-9-12-20)24-15-19(5)28(6)27-24;3*1-7-5-3-2-4-6-7;/h7-15,17-18,23H,16H2,1-6H3;3*2-6H,1H2;/q4*-1;+3.
What are the key properties of [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)?
[1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+) has a molecular weight of 739.18 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 162471699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).