2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride

C21H19Cl2OZr — CID 87993521

IUPAC2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride
SMILESCC1c2[c-]c(C3=C(CCO)C=CC3)ccc2-c2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H19O.2ClH.Zr/c1-14-17-6-2-3-7-19(17)20-10-9-16(13-21(14)20)18-8-4-5-15(18)11-12-22;;;/h2-7,9-10,14,22H,8,11-12H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyKQKNHLQJZJFMRY-UHFFFAOYSA-L
MW449.51 g/mol
LogP-1.28
Rot. Bonds3

About 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride

2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride (PubChem CID 87993521) has the molecular formula C21H19Cl2OZr and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride
PubChem CID87993521
Molecular FormulaC21H19Cl2OZr
Molecular Weight449.51 g/mol
Exact Mass446.99
IUPAC Name2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride
SMILESCC1c2[c-]c(C3=C(CCO)C=CC3)ccc2-c2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H19O.2ClH.Zr/c1-14-17-6-2-3-7-19(17)20-10-9-16(13-21(14)20)18-8-4-5-15(18)11-12-22;;;/h2-7,9-10,14,22H,8,11-12H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyKQKNHLQJZJFMRY-UHFFFAOYSA-L
XLogP-1.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
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 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride?
The IUPAC name of 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride (CID 87993521) is 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride.
What is the SMILES notation for 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride?
The canonical SMILES for 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride is CC1c2[c-]c(C3=C(CCO)C=CC3)ccc2-c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride?
The InChIKey is KQKNHLQJZJFMRY-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H19O.2ClH.Zr/c1-14-17-6-2-3-7-19(17)20-10-9-16(13-21(14)20)18-8-4-5-15(18)11-12-22;;;/h2-7,9-10,14,22H,8,11-12H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride?
2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride has a molecular weight of 449.51 g/mol, XLogP of -1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-methyl-1,9-dihydrofluoren-1-id-2-yl)cyclopenta-1,4-dien-1-yl]ethanol;zirconium(3+);dichloride is sourced from PubChem (CID 87993521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).