2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

C28H28Cl2Zr — CID 87773052

IUPAC2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
SMILES[C-]1=CC(C2C3CC4CC(C3)CC2C4)=CC1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C15H19.C13H9.2ClH.Zr/c1-2-4-12(3-1)15-13-6-10-5-11(8-13)9-14(15)7-10;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h3-4,10-11,13-15H,1,5-9H2;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyZBFJLYMGUXFBTI-UHFFFAOYSA-L
MW526.66 g/mol
LogP0.81
Rot. Bonds1

About 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (PubChem CID 87773052) has the molecular formula C28H28Cl2Zr and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
PubChem CID87773052
Molecular FormulaC28H28Cl2Zr
Molecular Weight526.66 g/mol
Exact Mass524.06
IUPAC Name2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
SMILES[C-]1=CC(C2C3CC4CC(C3)CC2C4)=CC1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C15H19.C13H9.2ClH.Zr/c1-2-4-12(3-1)15-13-6-10-5-11(8-13)9-14(15)7-10;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h3-4,10-11,13-15H,1,5-9H2;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyZBFJLYMGUXFBTI-UHFFFAOYSA-L
XLogP0.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 50.81
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 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (CID 87773052) is 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is [C-]1=CC(C2C3CC4CC(C3)CC2C4)=CC1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The InChIKey is ZBFJLYMGUXFBTI-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H19.C13H9.2ClH.Zr/c1-2-4-12(3-1)15-13-6-10-5-11(8-13)9-14(15)7-10;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h3-4,10-11,13-15H,1,5-9H2;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride has a molecular weight of 526.66 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87773052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).