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

C22H29Cl3SiTi — CID 173383525

IUPAC2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride
SMILESCC[Si](C)(c1ccccc1)C1C2C=CC=CC2C2CCC[CH-]C21.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H29Si.3ClH.Ti/c1-3-23(2,17-11-5-4-6-12-17)22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)22;;;;/h4-7,9,11-13,15-16,18-22H,3,8,10,14H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUTKCBTOZJKYHKU-UHFFFAOYSA-K
MW475.79 g/mol
LogP-3.64
Rot. Bonds3

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

2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride (PubChem CID 173383525) has the molecular formula C22H29Cl3SiTi and a molecular weight of 475.79 g/mol. Its IUPAC name is 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride
PubChem CID173383525
Molecular FormulaC22H29Cl3SiTi
Molecular Weight475.79 g/mol
Exact Mass474.06
IUPAC Name2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride
SMILESCC[Si](C)(c1ccccc1)C1C2C=CC=CC2C2CCC[CH-]C21.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H29Si.3ClH.Ti/c1-3-23(2,17-11-5-4-6-12-17)22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)22;;;;/h4-7,9,11-13,15-16,18-22H,3,8,10,14H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUTKCBTOZJKYHKU-UHFFFAOYSA-K
XLogP-3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.79
LogP ≤ 5-3.64
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 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride?
The IUPAC name of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride (CID 173383525) is 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-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-ethyl-methyl-phenylsilane;titanium(4+);trichloride?
The canonical SMILES for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride is CC[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-ethyl-methyl-phenylsilane;titanium(4+);trichloride?
The InChIKey is UTKCBTOZJKYHKU-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H29Si.3ClH.Ti/c1-3-23(2,17-11-5-4-6-12-17)22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)22;;;;/h4-7,9,11-13,15-16,18-22H,3,8,10,14H2,1-2H3;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-ethyl-methyl-phenylsilane;titanium(4+);trichloride?
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-ethyl-methyl-phenylsilane;titanium(4+);trichloride has a molecular weight of 475.79 g/mol, XLogP of -3.64, 3 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-ethyl-methyl-phenylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173383525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).