di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium

C17H16Zr-2 — CID 173021155

IUPACdi(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium
SMILESC1=CCC([C-](C2=CC=CC2)c2ccccc2)=C1.[H-].[Zr]
InChIInChI=1S/C17H15.Zr.H/c1-2-8-14(9-3-1)17(15-10-4-5-11-15)16-12-6-7-13-16;;/h1-10,12H,11,13H2;;/q-1;;-1
InChIKeyHSZNULFTBGAVPA-UHFFFAOYSA-N
MW311.54 g/mol
LogP4.49
Rot. Bonds3

About di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium

di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium (PubChem CID 173021155) has the molecular formula C17H16Zr-2 and a molecular weight of 311.54 g/mol. Its IUPAC name is di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium.

Molecular Properties

Compound Namedi(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium
PubChem CID173021155
Molecular FormulaC17H16Zr-2
Molecular Weight311.54 g/mol
Exact Mass310.03
IUPAC Namedi(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium
SMILESC1=CCC([C-](C2=CC=CC2)c2ccccc2)=C1.[H-].[Zr]
InChIInChI=1S/C17H15.Zr.H/c1-2-8-14(9-3-1)17(15-10-4-5-11-15)16-12-6-7-13-16;;/h1-10,12H,11,13H2;;/q-1;;-1
InChIKeyHSZNULFTBGAVPA-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 54.49
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

di(cyclopenta-1,3-dien-1-yl)methylbenzene;hafnium;hydride
CID 173327025
di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;titanium
CID 173327010
di(cyclopenta-1,3-dien-1-yl)methylbenzene;ethanolate;zirconium(4+)
CID 173327045
1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium;hydrochloride
CID 87133400
dilithium;diphenylmethylbenzene;hydride
CID 173115041
tetrakis(diphenylmethylbenzene);palladium
CID 57423444
calcium;lithium;diphenylmethylbenzene;hydride;molecular hydrogen
CID 174921714
benzene;1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;phenol
CID 174855850
dichlorotitanium;diphenylmethylbenzene
CID 78065476
cyclopenta-1,3-dien-1-yl(diphenyl)borane
CID 15791983
di(cyclopenta-1,3-dien-1-yl)-diphenylsilane
CID 18430524
3-cyclopenta-1,3-dien-1-ylpropa-1,2-dienylbenzene
CID 13417814

Frequently Asked Questions

What is the IUPAC name of di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium?
The IUPAC name of di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium (CID 173021155) is di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium.
What is the SMILES notation for di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium?
The canonical SMILES for di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium is C1=CCC([C-](C2=CC=CC2)c2ccccc2)=C1.[H-].[Zr].
What is the InChIKey of di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium?
The InChIKey is HSZNULFTBGAVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15.Zr.H/c1-2-8-14(9-3-1)17(15-10-4-5-11-15)16-12-6-7-13-16;;/h1-10,12H,11,13H2;;/q-1;;-1.
What are the key properties of di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium?
di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium has a molecular weight of 311.54 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(cyclopenta-1,3-dien-1-yl)methylbenzene;hydride;zirconium is sourced from PubChem (CID 173021155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).