bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride

C29H36Cl2Zr-2 — CID 161198324

IUPACbis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].Cc1cc2c(C(C)(C)C)cccc2[cH-]1.Cc1cc2c(C(C)(C)C)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C14H17.CH2.2ClH.Zr/c2*1-10-8-11-6-5-7-13(12(11)9-10)14(2,3)4;;;;/h2*5-9H,1-4H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXNNAPTMCSWOCRP-UHFFFAOYSA-L
MW546.74 g/mol
LogP2.30
Rot. Bonds

About bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride

bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride (PubChem CID 161198324) has the molecular formula C29H36Cl2Zr-2 and a molecular weight of 546.74 g/mol. Its IUPAC name is bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride
PubChem CID161198324
Molecular FormulaC29H36Cl2Zr-2
Molecular Weight546.74 g/mol
Exact Mass544.13
IUPAC Namebis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].Cc1cc2c(C(C)(C)C)cccc2[cH-]1.Cc1cc2c(C(C)(C)C)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C14H17.CH2.2ClH.Zr/c2*1-10-8-11-6-5-7-13(12(11)9-10)14(2,3)4;;;;/h2*5-9H,1-4H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXNNAPTMCSWOCRP-UHFFFAOYSA-L
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.74
LogP ≤ 52.30
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

CID 22507817
CID 22507817
bis(2,4-dimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 18538203
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 158605448
bis(2-(4-tert-butyl-1H-inden-1-id-2-yl)-5-methylthiophene);zirconium(4+);dichloride
CID 18420926
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 154511524
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
2-methyl-4-(2-methylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
CID 162036346
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
bis(4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenehafnium(2+)
CID 150174113
tetrakis(2,4-dimethyl-1H-inden-1-ide);bis(diphenylsilylidenehafnium(2+));dichloride
CID 173133719
bis(2,4-dimethyl-1H-inden-1-ide);diphenylsilylidenezirconium(2+);dichloride
CID 87565955
CID 87847665
CID 87847665

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride?
The IUPAC name of bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride (CID 161198324) is bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride is C=[Zr+2].Cc1cc2c(C(C)(C)C)cccc2[cH-]1.Cc1cc2c(C(C)(C)C)cccc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride?
The InChIKey is XNNAPTMCSWOCRP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.CH2.2ClH.Zr/c2*1-10-8-11-6-5-7-13(12(11)9-10)14(2,3)4;;;;/h2*5-9H,1-4H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride?
bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride has a molecular weight of 546.74 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride is sourced from PubChem (CID 161198324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).