[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride

C26H31Cl3Ti — CID 159938385

IUPAC[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride
SMILESCC(C)(C)c1ccc[c-]1C(c1ccccc1)(c1ccccc1)C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C26H31.3ClH.Ti/c1-24(2,3)22-18-13-19-23(22)26(25(4,5)6,20-14-9-7-10-15-20)21-16-11-8-12-17-21;;;;/h7-19H,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyBFLFSPBDQCNUIB-UHFFFAOYSA-K
MW497.76 g/mol
LogP-1.91
Rot. Bonds3

About [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride

[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride (PubChem CID 159938385) has the molecular formula C26H31Cl3Ti and a molecular weight of 497.76 g/mol. Its IUPAC name is [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride.

Molecular Properties

Compound Name[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride
PubChem CID159938385
Molecular FormulaC26H31Cl3Ti
Molecular Weight497.76 g/mol
Exact Mass496.10
IUPAC Name[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride
SMILESCC(C)(C)c1ccc[c-]1C(c1ccccc1)(c1ccccc1)C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C26H31.3ClH.Ti/c1-24(2,3)22-18-13-19-23(22)26(25(4,5)6,20-14-9-7-10-15-20)21-16-11-8-12-17-21;;;;/h7-19H,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyBFLFSPBDQCNUIB-UHFFFAOYSA-K
XLogP-1.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.76
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride?
The IUPAC name of [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride (CID 159938385) is [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride.
What is the SMILES notation for [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride?
The canonical SMILES for [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride is CC(C)(C)c1ccc[c-]1C(c1ccccc1)(c1ccccc1)C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride?
The InChIKey is BFLFSPBDQCNUIB-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H31.3ClH.Ti/c1-24(2,3)22-18-13-19-23(22)26(25(4,5)6,20-14-9-7-10-15-20)21-16-11-8-12-17-21;;;;/h7-19H,1-6H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride?
[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride has a molecular weight of 497.76 g/mol, XLogP of -1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride is sourced from PubChem (CID 159938385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).