dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)

C44H42Cl2N2O2Zr — CID 20870807

IUPACdichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)
SMILESC/N=C(/CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.C/N=C(/CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/2C22H21NO.2ClH.Zr/c2*1-23-21(18-11-5-2-6-12-18)17-22(24,19-13-7-3-8-14-19)20-15-9-4-10-16-20;;;/h2*2-16,24H,17H2,1H3;2*1H;/q;;;;+2/p-2/b2*23-21-;;;
InChIKeyZZPVBROTIAFPPQ-GYKOIODYSA-L
MW792.96 g/mol
LogP10.24
Rot. Bonds10

About dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)

dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol) (PubChem CID 20870807) has the molecular formula C44H42Cl2N2O2Zr and a molecular weight of 792.96 g/mol. Its IUPAC name is dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol).

Molecular Properties

Compound Namedichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)
PubChem CID20870807
Molecular FormulaC44H42Cl2N2O2Zr
Molecular Weight792.96 g/mol
Exact Mass790.17
IUPAC Namedichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)
SMILESC/N=C(/CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.C/N=C(/CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/2C22H21NO.2ClH.Zr/c2*1-23-21(18-11-5-2-6-12-18)17-22(24,19-13-7-3-8-14-19)20-15-9-4-10-16-20;;;/h2*2-16,24H,17H2,1H3;2*1H;/q;;;;+2/p-2/b2*23-21-;;;
InChIKeyZZPVBROTIAFPPQ-GYKOIODYSA-L
XLogP10.24
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.96
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)?
The IUPAC name of dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol) (CID 20870807) is dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol).
What is the SMILES notation for dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)?
The canonical SMILES for dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol) is C/N=C(/CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.C/N=C(/CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)?
The InChIKey is ZZPVBROTIAFPPQ-GYKOIODYSA-L. The full InChI is InChI=1S/2C22H21NO.2ClH.Zr/c2*1-23-21(18-11-5-2-6-12-18)17-22(24,19-13-7-3-8-14-19)20-15-9-4-10-16-20;;;/h2*2-16,24H,17H2,1H3;2*1H;/q;;;;+2/p-2/b2*23-21-;;;.
What are the key properties of dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol)?
dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol) has a molecular weight of 792.96 g/mol, XLogP of 10.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;bis(3-methylimino-1,1,3-triphenylpropan-1-ol) is sourced from PubChem (CID 20870807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).