dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride

C36H44Cl2SiTi-2 — CID 87146165

IUPACdimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride
SMILESCC1[CH-]C2=CC=CCC(c3ccccc3)C2C1.CC1[CH-]C2=CC=CCC(c3ccccc3)C2C1.C[Si](C)=[Ti+2].[Cl-].[Cl-]
InChIInChI=1S/2C17H19.C2H6Si.2ClH.Ti/c2*1-13-11-15-9-5-6-10-16(17(15)12-13)14-7-3-2-4-8-14;1-3-2;;;/h2*2-9,11,13,16-17H,10,12H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySLWCQZGDZRSGQX-UHFFFAOYSA-L
MW623.61 g/mol
LogP3.83
Rot. Bonds2

About dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride

dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride (PubChem CID 87146165) has the molecular formula C36H44Cl2SiTi-2 and a molecular weight of 623.61 g/mol. Its IUPAC name is dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride.

Molecular Properties

Compound Namedimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride
PubChem CID87146165
Molecular FormulaC36H44Cl2SiTi-2
Molecular Weight623.61 g/mol
Exact Mass622.21
IUPAC Namedimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride
SMILESCC1[CH-]C2=CC=CCC(c3ccccc3)C2C1.CC1[CH-]C2=CC=CCC(c3ccccc3)C2C1.C[Si](C)=[Ti+2].[Cl-].[Cl-]
InChIInChI=1S/2C17H19.C2H6Si.2ClH.Ti/c2*1-13-11-15-9-5-6-10-16(17(15)12-13)14-7-3-2-4-8-14;1-3-2;;;/h2*2-9,11,13,16-17H,10,12H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySLWCQZGDZRSGQX-UHFFFAOYSA-L
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.61
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride?
The IUPAC name of dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride (CID 87146165) is dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride.
What is the SMILES notation for dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride?
The canonical SMILES for dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride is CC1[CH-]C2=CC=CCC(c3ccccc3)C2C1.CC1[CH-]C2=CC=CCC(c3ccccc3)C2C1.C[Si](C)=[Ti+2].[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride?
The InChIKey is SLWCQZGDZRSGQX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H19.C2H6Si.2ClH.Ti/c2*1-13-11-15-9-5-6-10-16(17(15)12-13)14-7-3-2-4-8-14;1-3-2;;;/h2*2-9,11,13,16-17H,10,12H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride?
dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride has a molecular weight of 623.61 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenetitanium(2+);bis(2-methyl-4-phenyl-1,2,3,3a,4,5-hexahydroazulen-1-ide);dichloride is sourced from PubChem (CID 87146165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).