1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride

C17H21Cl3Ti — CID 173385190

IUPAC1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride
SMILESCc1cc(C)c(C(C)(C)C2=[C-]C=CC2)cc1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C17H21.3ClH.Ti/c1-12-10-14(3)16(11-13(12)2)17(4,5)15-8-6-7-9-15;;;;/h6-7,10-11H,8H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyXIHCAIFNNNNQEM-UHFFFAOYSA-K
MW379.58 g/mol
LogP-4.41
Rot. Bonds2

About 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride

1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride (PubChem CID 173385190) has the molecular formula C17H21Cl3Ti and a molecular weight of 379.58 g/mol. Its IUPAC name is 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride.

Molecular Properties

Compound Name1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride
PubChem CID173385190
Molecular FormulaC17H21Cl3Ti
Molecular Weight379.58 g/mol
Exact Mass378.02
IUPAC Name1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride
SMILESCc1cc(C)c(C(C)(C)C2=[C-]C=CC2)cc1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C17H21.3ClH.Ti/c1-12-10-14(3)16(11-13(12)2)17(4,5)15-8-6-7-9-15;;;;/h6-7,10-11H,8H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyXIHCAIFNNNNQEM-UHFFFAOYSA-K
XLogP-4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.58
LogP ≤ 5-4.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride?
The IUPAC name of 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride (CID 173385190) is 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride.
What is the SMILES notation for 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride?
The canonical SMILES for 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride is Cc1cc(C)c(C(C)(C)C2=[C-]C=CC2)cc1C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride?
The InChIKey is XIHCAIFNNNNQEM-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H21.3ClH.Ti/c1-12-10-14(3)16(11-13(12)2)17(4,5)15-8-6-7-9-15;;;;/h6-7,10-11H,8H2,1-5H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride?
1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride has a molecular weight of 379.58 g/mol, XLogP of -4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,4,5-trimethylbenzene;titanium(4+);trichloride is sourced from PubChem (CID 173385190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).