3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride

C19H19Cl2OZr — CID 87993443

IUPAC3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride
SMILESCC=C1C(C2=C(CCCO)C=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H19O.2ClH.Zr/c1-2-16-18-10-4-3-7-15(18)13-19(16)17-11-5-8-14(17)9-6-12-20;;;/h2-5,7-8,10,20H,6,9,11-12H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyDEVGJIJGMWMNLV-UHFFFAOYSA-L
MW425.49 g/mol
LogP-1.78
Rot. Bonds4

About 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride

3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride (PubChem CID 87993443) has the molecular formula C19H19Cl2OZr and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride.

Molecular Properties

Compound Name3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride
PubChem CID87993443
Molecular FormulaC19H19Cl2OZr
Molecular Weight425.49 g/mol
Exact Mass422.99
IUPAC Name3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride
SMILESCC=C1C(C2=C(CCCO)C=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H19O.2ClH.Zr/c1-2-16-18-10-4-3-7-15(18)13-19(16)17-11-5-8-14(17)9-6-12-20;;;/h2-5,7-8,10,20H,6,9,11-12H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyDEVGJIJGMWMNLV-UHFFFAOYSA-L
XLogP-1.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-1.78
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 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride?
The IUPAC name of 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride (CID 87993443) is 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride.
What is the SMILES notation for 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride?
The canonical SMILES for 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride is CC=C1C(C2=C(CCCO)C=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride?
The InChIKey is DEVGJIJGMWMNLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19O.2ClH.Zr/c1-2-16-18-10-4-3-7-15(18)13-19(16)17-11-5-8-14(17)9-6-12-20;;;/h2-5,7-8,10,20H,6,9,11-12H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride?
3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride has a molecular weight of 425.49 g/mol, XLogP of -1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride is sourced from PubChem (CID 87993443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).