cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride

C21H18Cl2Zr-2 — CID 22283832

IUPACcyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride
SMILESC[c-]1c(-c2ccccc2)cc2ccccc21.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C16H13.C5H5.2ClH.Zr/c1-12-15-10-6-5-9-14(15)11-16(12)13-7-3-2-4-8-13;1-2-4-5-3-1;;;/h2-11H,1H3;1-3H,4H2;2*1H;/q2*-1;;;+2/p-2
InChIKeyVTCKDVHIXBINID-UHFFFAOYSA-L
MW432.51 g/mol
LogP-0.15
Rot. Bonds1

About cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride

cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride (PubChem CID 22283832) has the molecular formula C21H18Cl2Zr-2 and a molecular weight of 432.51 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride
PubChem CID22283832
Molecular FormulaC21H18Cl2Zr-2
Molecular Weight432.51 g/mol
Exact Mass429.98
IUPAC Namecyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride
SMILESC[c-]1c(-c2ccccc2)cc2ccccc21.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C16H13.C5H5.2ClH.Zr/c1-12-15-10-6-5-9-14(15)11-16(12)13-7-3-2-4-8-13;1-2-4-5-3-1;;;/h2-11H,1H3;1-3H,4H2;2*1H;/q2*-1;;;+2/p-2
InChIKeyVTCKDVHIXBINID-UHFFFAOYSA-L
XLogP-0.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.15
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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Related Compounds

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CID 158996763
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tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
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CID 22023634
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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride (CID 22283832) is cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride is C[c-]1c(-c2ccccc2)cc2ccccc21.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride?
The InChIKey is VTCKDVHIXBINID-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13.C5H5.2ClH.Zr/c1-12-15-10-6-5-9-14(15)11-16(12)13-7-3-2-4-8-13;1-2-4-5-3-1;;;/h2-11H,1H3;1-3H,4H2;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride?
cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride has a molecular weight of 432.51 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride is sourced from PubChem (CID 22283832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).