1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride

C26H22Cl2Zr — CID 172785188

IUPAC1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride
SMILESCc1cc(-c2ccccc2)c(C)[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H13.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h1-5,7-8H,9H2;3-9H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDJDXKSHDDIKJNY-UHFFFAOYSA-L
MW496.59 g/mol
LogP0.75
Rot. Bonds1

About 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride

1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride (PubChem CID 172785188) has the molecular formula C26H22Cl2Zr and a molecular weight of 496.59 g/mol. Its IUPAC name is 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride.

Molecular Properties

Compound Name1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride
PubChem CID172785188
Molecular FormulaC26H22Cl2Zr
Molecular Weight496.59 g/mol
Exact Mass494.01
IUPAC Name1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride
SMILESCc1cc(-c2ccccc2)c(C)[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H13.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h1-5,7-8H,9H2;3-9H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDJDXKSHDDIKJNY-UHFFFAOYSA-L
XLogP0.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 50.75
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

benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride
CID 159019635
2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
CID 158676153
1,9-dihydrofluoren-1-ide;zirconium(4+);tribromide
CID 173097773
bis(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
bis(1,9-dihydrofluoren-1-ide);ethane;titanium(4+)
CID 19698863
1,9-dihydrofluoren-1-ide;titanium(4+);trifluoride
CID 173097726
bis(1,9-dihydrofluoren-1-ide);methane;zirconium(2+)
CID 22027323
1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
CID 161395430
bis(1,9-dihydrofluoren-1-ide);dimethylgermylidenezirconium(2+);dichloride
CID 159771388
CID 154493054
CID 154493054
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299

Frequently Asked Questions

What is the IUPAC name of 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride?
The IUPAC name of 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride (CID 172785188) is 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride.
What is the SMILES notation for 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride?
The canonical SMILES for 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride is Cc1cc(-c2ccccc2)c(C)[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride?
The InChIKey is DJDXKSHDDIKJNY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H13.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h1-5,7-8H,9H2;3-9H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride?
1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride has a molecular weight of 496.59 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride is sourced from PubChem (CID 172785188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).