9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride

C22H22Cl2Zr — CID 23208089

IUPAC9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC(C)(C)C1c2[c-]cccc2-c2ccccc21.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H17.C5H5.2ClH.Zr/c1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16;1-2-4-5-3-1;;;/h4-10,16H,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyJMQBINCXUGUZNK-UHFFFAOYSA-L
MW448.55 g/mol
LogP-0.04
Rot. Bonds

About 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride

9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 23208089) has the molecular formula C22H22Cl2Zr and a molecular weight of 448.55 g/mol. Its IUPAC name is 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID23208089
Molecular FormulaC22H22Cl2Zr
Molecular Weight448.55 g/mol
Exact Mass446.01
IUPAC Name9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC(C)(C)C1c2[c-]cccc2-c2ccccc21.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H17.C5H5.2ClH.Zr/c1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16;1-2-4-5-3-1;;;/h4-10,16H,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyJMQBINCXUGUZNK-UHFFFAOYSA-L
XLogP-0.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 5-0.04
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 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride (CID 23208089) is 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride is CC(C)(C)C1c2[c-]cccc2-c2ccccc21.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is JMQBINCXUGUZNK-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H17.C5H5.2ClH.Zr/c1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16;1-2-4-5-3-1;;;/h4-10,16H,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride?
9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 448.55 g/mol, XLogP of -0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 23208089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).