benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride

C28H24Cl2Zr-2 — CID 161242255

IUPACbenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride
SMILESCc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C13H10.C10H9.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-9-4-2-3-5-10(9)7-8;1-2-4-5-3-1;;;/h1-10H;2-7H,1H3;1-5H;2*1H;/q;2*-1;;;+2/p-2
InChIKeyDVEYDBDNGKYUMK-UHFFFAOYSA-L
MW522.63 g/mol
LogP1.08
Rot. Bonds2

About benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride (PubChem CID 161242255) has the molecular formula C28H24Cl2Zr-2 and a molecular weight of 522.63 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride
PubChem CID161242255
Molecular FormulaC28H24Cl2Zr-2
Molecular Weight522.63 g/mol
Exact Mass520.03
IUPAC Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride
SMILESCc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C13H10.C10H9.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-9-4-2-3-5-10(9)7-8;1-2-4-5-3-1;;;/h1-10H;2-7H,1H3;1-5H;2*1H;/q;2*-1;;;+2/p-2
InChIKeyDVEYDBDNGKYUMK-UHFFFAOYSA-L
XLogP1.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 51.08
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 benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride (CID 161242255) is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride is Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.
What is the InChIKey of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride?
The InChIKey is DVEYDBDNGKYUMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.C10H9.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-9-4-2-3-5-10(9)7-8;1-2-4-5-3-1;;;/h1-10H;2-7H,1H3;1-5H;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride?
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride has a molecular weight of 522.63 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride is sourced from PubChem (CID 161242255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).