Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride

C22H26B2Cl2N2Zr — CID 86598300

IUPAC—
SMILESCCN1C=C[CH-]B1c1ccccc1.CCN1C=C[CH-]B1c1ccccc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H13BN.2ClH.Zr/c2*1-2-13-10-6-9-12(13)11-7-4-3-5-8-11;;;/h2*3-10H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJHDZOSUJTVNWLD-UHFFFAOYSA-L
MW502.22 g/mol
LogP-3.04
Rot. Bonds4

About Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride

Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride (PubChem CID 86598300) has the molecular formula C22H26B2Cl2N2Zr and a molecular weight of 502.22 g/mol.

Molecular Properties

Compound NameBis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride
PubChem CID86598300
Molecular FormulaC22H26B2Cl2N2Zr
Molecular Weight502.22 g/mol
Exact Mass500.07
IUPAC Name—
SMILESCCN1C=C[CH-]B1c1ccccc1.CCN1C=C[CH-]B1c1ccccc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H13BN.2ClH.Zr/c2*1-2-13-10-6-9-12(13)11-7-4-3-5-8-11;;;/h2*3-10H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJHDZOSUJTVNWLD-UHFFFAOYSA-L
XLogP-3.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.22
LogP ≤ 5-3.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride?
The IUPAC name of Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride (CID 86598300) is not available.
What is the SMILES notation for Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride?
The canonical SMILES for Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride is CCN1C=C[CH-]B1c1ccccc1.CCN1C=C[CH-]B1c1ccccc1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride?
The InChIKey is JHDZOSUJTVNWLD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H13BN.2ClH.Zr/c2*1-2-13-10-6-9-12(13)11-7-4-3-5-8-11;;;/h2*3-10H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride?
Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride has a molecular weight of 502.22 g/mol, XLogP of -3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(1-ethyl-2-phenyl-1,2-azaborolyl)zirconium dichloride is sourced from PubChem (CID 86598300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).