3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride

C30H24Cl2OZr-2 — CID 87140297

IUPAC3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride
SMILES[C-]1=C(c2ccoc2)C=CC1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C9H7O.C8H8.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-8(3-1)9-5-6-10-7-9;1-2-8-6-4-3-5-7-8;;;/h1-5,7-8H,9H2;1,3,5-7H,2H2;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNTKIEALBXBDUKY-UHFFFAOYSA-L
MW562.65 g/mol
LogP1.07
Rot. Bonds3

About 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride

3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride (PubChem CID 87140297) has the molecular formula C30H24Cl2OZr-2 and a molecular weight of 562.65 g/mol. Its IUPAC name is 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride
PubChem CID87140297
Molecular FormulaC30H24Cl2OZr-2
Molecular Weight562.65 g/mol
Exact Mass560.03
IUPAC Name3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride
SMILES[C-]1=C(c2ccoc2)C=CC1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C9H7O.C8H8.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-8(3-1)9-5-6-10-7-9;1-2-8-6-4-3-5-7-8;;;/h1-5,7-8H,9H2;1,3,5-7H,2H2;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNTKIEALBXBDUKY-UHFFFAOYSA-L
XLogP1.07
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?
The IUPAC name of 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride (CID 87140297) is 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride.
What is the SMILES notation for 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?
The canonical SMILES for 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride is [C-]1=C(c2ccoc2)C=CC1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?
The InChIKey is NTKIEALBXBDUKY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C9H7O.C8H8.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-8(3-1)9-5-6-10-7-9;1-2-8-6-4-3-5-7-8;;;/h1-5,7-8H,9H2;1,3,5-7H,2H2;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?
3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride has a molecular weight of 562.65 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,4-dien-1-ylfuran;1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87140297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).