cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)

C44H38Zr — CID 22676391

IUPACcyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)
SMILES[C-]1=CC=CC1.[Zr+4].c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1
InChIInChI=1S/3C13H11.C5H5.Zr/c3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;/h3*1-11H;1-3H,4H2;/q4*-1;+4
InChIKeyPDPPOUDYUHAZTG-UHFFFAOYSA-N
MW658.01 g/mol
LogP11.17
Rot. Bonds6

About cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)

cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+) (PubChem CID 22676391) has the molecular formula C44H38Zr and a molecular weight of 658.01 g/mol. Its IUPAC name is cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)
PubChem CID22676391
Molecular FormulaC44H38Zr
Molecular Weight658.01 g/mol
Exact Mass656.20
IUPAC Namecyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)
SMILES[C-]1=CC=CC1.[Zr+4].c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1
InChIInChI=1S/3C13H11.C5H5.Zr/c3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;/h3*1-11H;1-3H,4H2;/q4*-1;+4
InChIKeyPDPPOUDYUHAZTG-UHFFFAOYSA-N
XLogP11.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.01
LogP ≤ 511.17
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 cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)?
The IUPAC name of cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+) (CID 22676391) is cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+).
What is the SMILES notation for cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)?
The canonical SMILES for cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+) is [C-]1=CC=CC1.[Zr+4].c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.
What is the InChIKey of cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)?
The InChIKey is PDPPOUDYUHAZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H11.C5H5.Zr/c3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;/h3*1-11H;1-3H,4H2;/q4*-1;+4.
What are the key properties of cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+)?
cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+) has a molecular weight of 658.01 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;phenylmethylbenzene;zirconium(4+) is sourced from PubChem (CID 22676391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).