dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)

C29H36Cl2Zr-2 — CID 173210421

IUPACdichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)
SMILESC=[Zr](Cl)Cl.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12
InChIInChI=1S/2C14H17.CH2.2ClH.Zr/c2*1-3-6-11(2)13-10-9-12-7-4-5-8-14(12)13;;;;/h2*4-5,7-11H,3,6H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyALCHUUYKUWGVHW-UHFFFAOYSA-L
MW546.74 g/mol
LogP10.27
Rot. Bonds6

About dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)

dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide) (PubChem CID 173210421) has the molecular formula C29H36Cl2Zr-2 and a molecular weight of 546.74 g/mol. Its IUPAC name is dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide).

Molecular Properties

Compound Namedichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)
PubChem CID173210421
Molecular FormulaC29H36Cl2Zr-2
Molecular Weight546.74 g/mol
Exact Mass544.13
IUPAC Namedichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)
SMILESC=[Zr](Cl)Cl.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12
InChIInChI=1S/2C14H17.CH2.2ClH.Zr/c2*1-3-6-11(2)13-10-9-12-7-4-5-8-14(12)13;;;;/h2*4-5,7-11H,3,6H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyALCHUUYKUWGVHW-UHFFFAOYSA-L
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 510.27
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

bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride
CID 22595412
bis(3-benzhydryl-1H-inden-1-ide);dichloro(methylidene)zirconium
CID 173210583
tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
CID 22595467
bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87987065
dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)
CID 173210383
dimethylsilylidenezirconium(2+);bis(3-propan-2-yl-1H-inden-1-ide);dichloride
CID 160527249
1-ethyl-2-[(2S)-pentan-2-yl]benzene
CID 144927407
1-methyl-10-pentan-2-ylcyclodeca-1,3,5,7,9-pentaene
CID 123216377
CID 158410575
CID 158410575
pentan-2-ylbenzene
CID 17627
3-butyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 159056946
O-(2-pentan-2-ylphenyl)hydroxylamine
CID 173492752

Frequently Asked Questions

What is the IUPAC name of dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)?
The IUPAC name of dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide) (CID 173210421) is dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide).
What is the SMILES notation for dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)?
The canonical SMILES for dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide) is C=[Zr](Cl)Cl.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.
What is the InChIKey of dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)?
The InChIKey is ALCHUUYKUWGVHW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.CH2.2ClH.Zr/c2*1-3-6-11(2)13-10-9-12-7-4-5-8-14(12)13;;;;/h2*4-5,7-11H,3,6H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide)?
dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide) has a molecular weight of 546.74 g/mol, XLogP of 10.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(methylidene)zirconium;bis(3-pentan-2-yl-1H-inden-1-ide) is sourced from PubChem (CID 173210421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).