bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium

C45H36Cl2Zr-2 — CID 173210583

IUPACbis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium
SMILESC=[Zr](Cl)Cl.c1ccc(C(c2ccccc2)c2c[cH-]c3ccccc23)cc1.c1ccc(C(c2ccccc2)c2c[cH-]c3ccccc23)cc1
InChIInChI=1S/2C22H17.CH2.2ClH.Zr/c2*1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)21-16-15-17-9-7-8-14-20(17)21;;;;/h2*1-16,22H;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUHEADOFZCZYMAX-UHFFFAOYSA-L
MW738.91 g/mol
LogP12.82
Rot. Bonds6

About bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium

bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium (PubChem CID 173210583) has the molecular formula C45H36Cl2Zr-2 and a molecular weight of 738.91 g/mol. Its IUPAC name is bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium.

Molecular Properties

Compound Namebis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium
PubChem CID173210583
Molecular FormulaC45H36Cl2Zr-2
Molecular Weight738.91 g/mol
Exact Mass736.13
IUPAC Namebis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium
SMILESC=[Zr](Cl)Cl.c1ccc(C(c2ccccc2)c2c[cH-]c3ccccc23)cc1.c1ccc(C(c2ccccc2)c2c[cH-]c3ccccc23)cc1
InChIInChI=1S/2C22H17.CH2.2ClH.Zr/c2*1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)21-16-15-17-9-7-8-14-20(17)21;;;;/h2*1-16,22H;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUHEADOFZCZYMAX-UHFFFAOYSA-L
XLogP12.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium?
The IUPAC name of bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium (CID 173210583) is bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium.
What is the SMILES notation for bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium?
The canonical SMILES for bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium is C=[Zr](Cl)Cl.c1ccc(C(c2ccccc2)c2c[cH-]c3ccccc23)cc1.c1ccc(C(c2ccccc2)c2c[cH-]c3ccccc23)cc1.
What is the InChIKey of bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium?
The InChIKey is UHEADOFZCZYMAX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H17.CH2.2ClH.Zr/c2*1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)21-16-15-17-9-7-8-14-20(17)21;;;;/h2*1-16,22H;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium?
bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium has a molecular weight of 738.91 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium is sourced from PubChem (CID 173210583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).