bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride

C22H21Cl2N2Zr-2 — CID 18938321

IUPACbis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride
SMILES[C-]1=C(c2ccncc2)C=CC1.[C-]1=C(c2ccncc2)C=CC1.[CH2-]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/2C10H8N.C2H5.2ClH.Zr/c2*1-2-4-9(3-1)10-5-7-11-8-6-10;1-2;;;/h2*1,3,5-8H,2H2;1H2,2H3;2*1H;/q3*-1;;;+3/p-2
InChIKeyVWKVESVFFSRCHL-UHFFFAOYSA-L
MW475.55 g/mol
LogP-0.70
Rot. Bonds2

About bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride

bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride (PubChem CID 18938321) has the molecular formula C22H21Cl2N2Zr-2 and a molecular weight of 475.55 g/mol. Its IUPAC name is bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride.

Molecular Properties

Compound Namebis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride
PubChem CID18938321
Molecular FormulaC22H21Cl2N2Zr-2
Molecular Weight475.55 g/mol
Exact Mass473.01
IUPAC Namebis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride
SMILES[C-]1=C(c2ccncc2)C=CC1.[C-]1=C(c2ccncc2)C=CC1.[CH2-]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/2C10H8N.C2H5.2ClH.Zr/c2*1-2-4-9(3-1)10-5-7-11-8-6-10;1-2;;;/h2*1,3,5-8H,2H2;1H2,2H3;2*1H;/q3*-1;;;+3/p-2
InChIKeyVWKVESVFFSRCHL-UHFFFAOYSA-L
XLogP-0.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 173449048
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CID 173391812
CID 173391812
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cyclopenta-1,4-dien-1-yl(trimethyl)silane;ruthenium(1+)
CID 174573156
gold;4-pyridin-4-ylpyridine
CID 159917709
bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride
CID 173337709
bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride
CID 22619663
manganese(2+);2-methylcyclopenta-1,3-diene;chloride
CID 23039190
4-(2,4,6-trimethyl-3,5-dipyridin-4-ylphenyl)pyridine
CID 132532788
4-methylpyridine;4-pyridin-4-ylpyridine
CID 118057744
2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride
CID 87935827

Frequently Asked Questions

What is the IUPAC name of bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride?
The IUPAC name of bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride (CID 18938321) is bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride.
What is the SMILES notation for bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride?
The canonical SMILES for bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride is [C-]1=C(c2ccncc2)C=CC1.[C-]1=C(c2ccncc2)C=CC1.[CH2-]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride?
The InChIKey is VWKVESVFFSRCHL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N.C2H5.2ClH.Zr/c2*1-2-4-9(3-1)10-5-7-11-8-6-10;1-2;;;/h2*1,3,5-8H,2H2;1H2,2H3;2*1H;/q3*-1;;;+3/p-2.
What are the key properties of bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride?
bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride has a molecular weight of 475.55 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride is sourced from PubChem (CID 18938321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).