1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

C19H15Cl2Zr — CID 87394466

IUPAC1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC1=C(c2cccc3c2[cH-]c2ccccc23)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H15.2ClH.Zr/c1-13-6-4-9-15(13)17-10-5-11-18-16-8-3-2-7-14(16)12-19(17)18;;;/h2-8,10-12H,9H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyFDEDLNLNCHDKGO-UHFFFAOYSA-L
MW405.46 g/mol
LogP-0.55
Rot. Bonds1

About 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87394466) has the molecular formula C19H15Cl2Zr and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87394466
Molecular FormulaC19H15Cl2Zr
Molecular Weight405.46 g/mol
Exact Mass402.96
IUPAC Name1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC1=C(c2cccc3c2[cH-]c2ccccc23)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H15.2ClH.Zr/c1-13-6-4-9-15(13)17-10-5-11-18-16-8-3-2-7-14(16)12-19(17)18;;;/h2-8,10-12H,9H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyFDEDLNLNCHDKGO-UHFFFAOYSA-L
XLogP-0.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.55
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 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87394466) is 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is CC1=C(c2cccc3c2[cH-]c2ccccc23)CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is FDEDLNLNCHDKGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H15.2ClH.Zr/c1-13-6-4-9-15(13)17-10-5-11-18-16-8-3-2-7-14(16)12-19(17)18;;;/h2-8,10-12H,9H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 405.46 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87394466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).