3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride

C26H29Cl3Ti — CID 160652383

IUPAC3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
SMILESCC(C)(C)C(c1ccccc1)(c1ccccc1)[C-]1CCC2CC=CC=C12.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C26H29.3ClH.Ti/c1-25(2,3)26(21-13-6-4-7-14-21,22-15-8-5-9-16-22)24-19-18-20-12-10-11-17-23(20)24;;;;/h4-11,13-17,20H,12,18-19H2,1-3H3;3*1H;/q-1;;;;+4/p-3
InChIKeySRZSPURCTAAAIE-UHFFFAOYSA-K
MW495.74 g/mol
LogP-2.10
Rot. Bonds3

About 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride

3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride (PubChem CID 160652383) has the molecular formula C26H29Cl3Ti and a molecular weight of 495.74 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
PubChem CID160652383
Molecular FormulaC26H29Cl3Ti
Molecular Weight495.74 g/mol
Exact Mass494.08
IUPAC Name3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
SMILESCC(C)(C)C(c1ccccc1)(c1ccccc1)[C-]1CCC2CC=CC=C12.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C26H29.3ClH.Ti/c1-25(2,3)26(21-13-6-4-7-14-21,22-15-8-5-9-16-22)24-19-18-20-12-10-11-17-23(20)24;;;;/h4-11,13-17,20H,12,18-19H2,1-3H3;3*1H;/q-1;;;;+4/p-3
InChIKeySRZSPURCTAAAIE-UHFFFAOYSA-K
XLogP-2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride with MolForge

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Related Compounds

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride
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bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)
CID 154115178
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
CID 159527380
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
CID 162242567
bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 162191169
bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158328442
[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride
CID 159938385
2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
CID 157257314
bicyclo[2.2.0]hexane;tert-butylbenzene
CID 174393348
CID 172710526
CID 172710526
(1-cyclohexa-2,4-dien-1-yl-2-phenylpropan-2-yl)benzene
CID 163514556
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)
CID 174403588

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride?
The IUPAC name of 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride (CID 160652383) is 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride.
What is the SMILES notation for 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride?
The canonical SMILES for 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride is CC(C)(C)C(c1ccccc1)(c1ccccc1)[C-]1CCC2CC=CC=C12.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride?
The InChIKey is SRZSPURCTAAAIE-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H29.3ClH.Ti/c1-25(2,3)26(21-13-6-4-7-14-21,22-15-8-5-9-16-22)24-19-18-20-12-10-11-17-23(20)24;;;;/h4-11,13-17,20H,12,18-19H2,1-3H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride?
3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride has a molecular weight of 495.74 g/mol, XLogP of -2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride is sourced from PubChem (CID 160652383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).