(1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride

C21H21Cl2Zr — CID 175553841

IUPAC(1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride
SMILESCCCC(C1=[C-]CC=C1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H21.2ClH.Zr/c1-2-17-21(20-15-9-10-16-20,18-11-5-3-6-12-18)19-13-7-4-8-14-19;;;/h3-9,11-15H,2,10,17H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyALIJMMLBAXGLLG-UHFFFAOYSA-L
MW435.53 g/mol
LogP-0.53
Rot. Bonds5

About (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride

(1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride (PubChem CID 175553841) has the molecular formula C21H21Cl2Zr and a molecular weight of 435.53 g/mol. Its IUPAC name is (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride.

Molecular Properties

Compound Name(1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride
PubChem CID175553841
Molecular FormulaC21H21Cl2Zr
Molecular Weight435.53 g/mol
Exact Mass433.01
IUPAC Name(1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride
SMILESCCCC(C1=[C-]CC=C1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H21.2ClH.Zr/c1-2-17-21(20-15-9-10-16-20,18-11-5-3-6-12-18)19-13-7-4-8-14-19;;;/h3-9,11-15H,2,10,17H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyALIJMMLBAXGLLG-UHFFFAOYSA-L
XLogP-0.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 5-0.53
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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Related Compounds

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CID 175553821
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CID 175553803
2-cyclopenta-1,4-dien-1-ylpropan-2-ylbenzene;vanadium;trihydrochloride
CID 173225803
1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;vanadium;trihydrochloride
CID 173325436
1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride
CID 173325378
bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride
CID 88592670
bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 174241252
bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 23212513
bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 87359454
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)
CID 174985853
benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride
CID 174408670

Frequently Asked Questions

What is the IUPAC name of (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride?
The IUPAC name of (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride (CID 175553841) is (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride.
What is the SMILES notation for (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride?
The canonical SMILES for (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride is CCCC(C1=[C-]CC=C1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride?
The InChIKey is ALIJMMLBAXGLLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21.2ClH.Zr/c1-2-17-21(20-15-9-10-16-20,18-11-5-3-6-12-18)19-13-7-4-8-14-19;;;/h3-9,11-15H,2,10,17H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride?
(1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride has a molecular weight of 435.53 g/mol, XLogP of -0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride is sourced from PubChem (CID 175553841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).