dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride

C50H44Cl2SiZr-2 — CID 87709209

IUPACdimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride
SMILESCC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.CC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C24H19.C2H6Si.2ClH.Zr/c2*1-15(2)19-13-18-6-4-7-20(23(18)14-19)21-12-11-17-10-9-16-5-3-8-22(21)24(16)17;1-3-2;;;/h2*3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySZGQBQGZVUTKME-UHFFFAOYSA-L
MW835.12 g/mol
LogP8.76
Rot. Bonds4

About dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride

dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride (PubChem CID 87709209) has the molecular formula C50H44Cl2SiZr-2 and a molecular weight of 835.12 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride
PubChem CID87709209
Molecular FormulaC50H44Cl2SiZr-2
Molecular Weight835.12 g/mol
Exact Mass832.16
IUPAC Namedimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride
SMILESCC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.CC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C24H19.C2H6Si.2ClH.Zr/c2*1-15(2)19-13-18-6-4-7-20(23(18)14-19)21-12-11-17-10-9-16-5-3-8-22(21)24(16)17;1-3-2;;;/h2*3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySZGQBQGZVUTKME-UHFFFAOYSA-L
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.12
LogP ≤ 58.76
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

dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene
CID 174390138
2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
CID 162237339
1-(7-butyl-2-methyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;dichloride
CID 159830116
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
dimethylsilylidenezirconium(2+);1-(7-methyl-2-pentyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;dichloride
CID 160963311
5-acenaphthylen-5-ylacenaphthylene
CID 14931397
dichloro(dimethylsilylidene)zirconium;bis(9-(2-propan-2-yl-1H-inden-1-id-4-yl)anthracene)
CID 87216415
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
bis(dimethylsilylidenezirconium(2+));tetrakis(2-propan-2-yl-1H-inden-1-ide);dichloride
CID 21261068
dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158262342
4-(4-tert-butylphenyl)-2,6-dimethyl-1H-inden-1-ide;4-(2,5-dimethylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 158140272
dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-1H-inden-1-ide
CID 87824056

Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride (CID 87709209) is dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride is CC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.CC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride?
The InChIKey is SZGQBQGZVUTKME-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H19.C2H6Si.2ClH.Zr/c2*1-15(2)19-13-18-6-4-7-20(23(18)14-19)21-12-11-17-10-9-16-5-3-8-22(21)24(16)17;1-3-2;;;/h2*3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride?
dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride has a molecular weight of 835.12 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride is sourced from PubChem (CID 87709209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).