2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride

C23H21Cl2O2Zr — CID 87993716

IUPAC2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride
SMILESCC(C)=c1ccc2c(c1C1=C(OCCO)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H21O2.2ClH.Zr/c1-15(2)17-10-11-19-18-7-4-3-6-16(18)14-21(19)23(17)20-8-5-9-22(20)25-13-12-24;;;/h3-7,9-11,24H,8,12-13H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyOTXIEFSUOQOYRB-UHFFFAOYSA-L
MW491.55 g/mol
LogP-3.13
Rot. Bonds4

About 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride

2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride (PubChem CID 87993716) has the molecular formula C23H21Cl2O2Zr and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride
PubChem CID87993716
Molecular FormulaC23H21Cl2O2Zr
Molecular Weight491.55 g/mol
Exact Mass489.00
IUPAC Name2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride
SMILESCC(C)=c1ccc2c(c1C1=C(OCCO)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H21O2.2ClH.Zr/c1-15(2)17-10-11-19-18-7-4-3-6-16(18)14-21(19)23(17)20-8-5-9-22(20)25-13-12-24;;;/h3-7,9-11,24H,8,12-13H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyOTXIEFSUOQOYRB-UHFFFAOYSA-L
XLogP-3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride?
The IUPAC name of 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride (CID 87993716) is 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride.
What is the SMILES notation for 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride?
The canonical SMILES for 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride is CC(C)=c1ccc2c(c1C1=C(OCCO)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride?
The InChIKey is OTXIEFSUOQOYRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21O2.2ClH.Zr/c1-15(2)17-10-11-19-18-7-4-3-6-16(18)14-21(19)23(17)20-8-5-9-22(20)25-13-12-24;;;/h3-7,9-11,24H,8,12-13H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride?
2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride has a molecular weight of 491.55 g/mol, XLogP of -3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(3+);dichloride is sourced from PubChem (CID 87993716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).