2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride

C21H27Cl3SiTi — CID 173383970

IUPAC2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride
SMILESC[Si](C)(c1ccccc1)C1C2C=CC=CC2C2CCC[CH-]C21.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C21H27Si.3ClH.Ti/c1-22(2,16-10-4-3-5-11-16)21-19-14-8-6-12-17(19)18-13-7-9-15-20(18)21;;;;/h3-6,8,10-12,14-15,17-21H,7,9,13H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyHPLFNNSSFCPUMD-UHFFFAOYSA-K
MW461.76 g/mol
LogP-4.03
Rot. Bonds2

About 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride

2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride (PubChem CID 173383970) has the molecular formula C21H27Cl3SiTi and a molecular weight of 461.76 g/mol. Its IUPAC name is 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride
PubChem CID173383970
Molecular FormulaC21H27Cl3SiTi
Molecular Weight461.76 g/mol
Exact Mass460.04
IUPAC Name2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride
SMILESC[Si](C)(c1ccccc1)C1C2C=CC=CC2C2CCC[CH-]C21.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C21H27Si.3ClH.Ti/c1-22(2,16-10-4-3-5-11-16)21-19-14-8-6-12-17(19)18-13-7-9-15-20(18)21;;;;/h3-6,8,10-12,14-15,17-21H,7,9,13H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyHPLFNNSSFCPUMD-UHFFFAOYSA-K
XLogP-4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.76
LogP ≤ 5-4.03
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

2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride
CID 173383525
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
CID 173385009
2,3,3a,7a-tetrahydro-1H-inden-1-yl-dimethyl-phenylsilane
CID 59962316
cyclopentyl-dimethyl-phenylsilane
CID 59962320
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl-chloro-dimethylsilane
CID 19348914
dimethyl-[(1S,2R)-2-methylcyclohexyl]-phenylsilane
CID 11117937
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl-dimethyl-phenylsilane
CID 90726871
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl-(3,5-dihexylphenyl)-dimethylsilane
CID 173383793
[(2R,3S)-2-butyl-4-cyclohexyloxolan-3-yl]-dimethyl-phenylsilane
CID 11067934
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl-tris(3,5-diethylphenyl)silane
CID 173383969
dimethyl-[(2R)-1-oxidopiperidin-2-yl]-phenylsilane
CID 162460450
[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane
CID 18622593

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride?
The IUPAC name of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride (CID 173383970) is 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride.
What is the SMILES notation for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride?
The canonical SMILES for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride is C[Si](C)(c1ccccc1)C1C2C=CC=CC2C2CCC[CH-]C21.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride?
The InChIKey is HPLFNNSSFCPUMD-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H27Si.3ClH.Ti/c1-22(2,16-10-4-3-5-11-16)21-19-14-8-6-12-17(19)18-13-7-9-15-20(18)21;;;;/h3-6,8,10-12,14-15,17-21H,7,9,13H2,1-2H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride?
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride has a molecular weight of 461.76 g/mol, XLogP of -4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-dimethyl-phenylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173383970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).