2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

C38H40Cl2SiZr-2 — CID 159487976

IUPAC2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C19H19.C17H15.C2H6Si.2ClH.Zr/c1-3-14(2)17-12-16-10-7-11-18(19(16)13-17)15-8-5-4-6-9-15;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-3-2;;;/h4-14H,3H2,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLPIFLSMICFZBEH-UHFFFAOYSA-L
MW686.95 g/mol
LogP5.37
Rot. Bonds4

About 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (PubChem CID 159487976) has the molecular formula C38H40Cl2SiZr-2 and a molecular weight of 686.95 g/mol. Its IUPAC name is 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
PubChem CID159487976
Molecular FormulaC38H40Cl2SiZr-2
Molecular Weight686.95 g/mol
Exact Mass684.13
IUPAC Name2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C19H19.C17H15.C2H6Si.2ClH.Zr/c1-3-14(2)17-12-16-10-7-11-18(19(16)13-17)15-8-5-4-6-9-15;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-3-2;;;/h4-14H,3H2,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLPIFLSMICFZBEH-UHFFFAOYSA-L
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.95
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);trimethyl-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]silane;dichloride
CID 162217794
2,7-dimethyl-4-phenyl-1H-inden-1-ide;2-(2,6-dimethylphenyl)-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161275670
1-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);4-(3-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichloride
CID 158823228
4-(4-butan-2-ylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);2-pentan-2-yl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dichloride
CID 160692321
dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
CID 173142029
CID 173027319
CID 173027319
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161287705
bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride
CID 159974336
CID 173027351
CID 173027351
bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 157327552
tetrakis(2-methyl-4-phenyl-1H-inden-1-ide);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 22335809
7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 159321483

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (CID 159487976) is 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is CCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is LPIFLSMICFZBEH-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C17H15.C2H6Si.2ClH.Zr/c1-3-14(2)17-12-16-10-7-11-18(19(16)13-17)15-8-5-4-6-9-15;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-3-2;;;/h4-14H,3H2,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 686.95 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 159487976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).