di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)

C23H30O3Zr — CID 173327045

IUPACdi(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)
SMILESC1=CCC([C-](C2=CC=CC2)c2ccccc2)=C1.CC[O-].CC[O-].CC[O-].[Zr+4]
InChIInChI=1S/C17H15.3C2H5O.Zr/c1-2-8-14(9-3-1)17(15-10-4-5-11-15)16-12-6-7-13-16;3*1-2-3;/h1-10,12H,11,13H2;3*2H2,1H3;/q4*-1;+4
InChIKeyGFHAMVFWKFBPLZ-UHFFFAOYSA-N
MW445.71 g/mol
LogP2.48
Rot. Bonds3

About di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)

di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+) (PubChem CID 173327045) has the molecular formula C23H30O3Zr and a molecular weight of 445.71 g/mol. Its IUPAC name is di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+).

Molecular Properties

Compound Namedi(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)
PubChem CID173327045
Molecular FormulaC23H30O3Zr
Molecular Weight445.71 g/mol
Exact Mass444.12
IUPAC Namedi(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)
SMILESC1=CCC([C-](C2=CC=CC2)c2ccccc2)=C1.CC[O-].CC[O-].CC[O-].[Zr+4]
InChIInChI=1S/C17H15.3C2H5O.Zr/c1-2-8-14(9-3-1)17(15-10-4-5-11-15)16-12-6-7-13-16;3*1-2-3;/h1-10,12H,11,13H2;3*2H2,1H3;/q4*-1;+4
InChIKeyGFHAMVFWKFBPLZ-UHFFFAOYSA-N
XLogP2.48
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.71
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium
CID 173021155
di(cyclopenta-1,3-dien-1-yl)methylbenzene;hafnium;hydride
CID 173327025
di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;titanium
CID 173327010
sodium;diphenylmethylbenzene;ethoxyethane
CID 174702547
tetrakis(diphenylmethylbenzene);palladium
CID 57423444
1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium;hydrochloride
CID 87133400
nickel;1-pent-1-en-3-ylcyclopenta-1,3-diene
CID 173188545
benzyl-cyclopenta-1,3-dien-1-yl-dimethylsilane
CID 11344922
1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)
CID 173327011
N-benzyl-N-cyclopenta-1,3-dien-1-ylaniline
CID 137467025
cyclopenta-1,3-diene;ethane;ethylbenzene
CID 90860127
benzene;1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;phenol
CID 174855850

Frequently Asked Questions

What is the IUPAC name of di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)?
The IUPAC name of di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+) (CID 173327045) is di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+).
What is the SMILES notation for di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)?
The canonical SMILES for di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+) is C1=CCC([C-](C2=CC=CC2)c2ccccc2)=C1.CC[O-].CC[O-].CC[O-].[Zr+4].
What is the InChIKey of di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)?
The InChIKey is GFHAMVFWKFBPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15.3C2H5O.Zr/c1-2-8-14(9-3-1)17(15-10-4-5-11-15)16-12-6-7-13-16;3*1-2-3;/h1-10,12H,11,13H2;3*2H2,1H3;/q4*-1;+4.
What are the key properties of di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)?
di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+) has a molecular weight of 445.71 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+) is sourced from PubChem (CID 173327045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).