chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride

C20H35Cl3SiTi-3 — CID 173239267

IUPACchloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH2-]C.[SiH2]=[Ti]Cl
InChIInChI=1S/2C9H13.C2H5.3ClH.H2Si.Ti/c2*1-6-5-7(2)9(4)8(6)3;1-2;;;;;/h2*6H,1-4H3;1H2,2H3;3*1H;1H2;/q3*-1;;;;;+1/p-1
InChIKeyNWYWNATVWUMEDB-UHFFFAOYSA-M
MW457.81 g/mol
LogP6.90
Rot. Bonds

About chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride

chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride (PubChem CID 173239267) has the molecular formula C20H35Cl3SiTi-3 and a molecular weight of 457.81 g/mol. Its IUPAC name is chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride.

Molecular Properties

Compound Namechloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride
PubChem CID173239267
Molecular FormulaC20H35Cl3SiTi-3
Molecular Weight457.81 g/mol
Exact Mass456.11
IUPAC Namechloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH2-]C.[SiH2]=[Ti]Cl
InChIInChI=1S/2C9H13.C2H5.3ClH.H2Si.Ti/c2*1-6-5-7(2)9(4)8(6)3;1-2;;;;;/h2*6H,1-4H3;1H2,2H3;3*1H;1H2;/q3*-1;;;;;+1/p-1
InChIKeyNWYWNATVWUMEDB-UHFFFAOYSA-M
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.81
LogP ≤ 56.90
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

ethane;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+)
CID 18925878
bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);zirconium(2+)
CID 18431322
neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
CID 74765419
cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
CID 173069398
1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium;dihydrofluoride
CID 174493495
1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87514830
carbanide;ethane-1,2-diol;oxo(silylidene)titanium;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 173212202
N-methanidyl-N-methylmethanamine;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+)
CID 87721595
methylidenehafnium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 19351721
carbanide;2-methylpropane;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)
CID 175026687
CID 173031450
CID 173031450
CID 173146534
CID 173146534

Frequently Asked Questions

What is the IUPAC name of chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride?
The IUPAC name of chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride (CID 173239267) is chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride.
What is the SMILES notation for chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride?
The canonical SMILES for chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride is CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH2-]C.[SiH2]=[Ti]Cl.
What is the InChIKey of chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride?
The InChIKey is NWYWNATVWUMEDB-UHFFFAOYSA-M. The full InChI is InChI=1S/2C9H13.C2H5.3ClH.H2Si.Ti/c2*1-6-5-7(2)9(4)8(6)3;1-2;;;;;/h2*6H,1-4H3;1H2,2H3;3*1H;1H2;/q3*-1;;;;;+1/p-1.
What are the key properties of chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride?
chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride has a molecular weight of 457.81 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(silylidene)titanium;ethane;bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride is sourced from PubChem (CID 173239267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).