2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride

C15H17Cl3Ti — CID 173385235

IUPAC2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride
SMILESCc1ccc(C)c(CC2=[C-]C=CC2)c1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C15H17.3ClH.Ti/c1-11-8-9-12(2)15(13(11)3)10-14-6-4-5-7-14;;;;/h4-5,8-9H,6,10H2,1-3H3;3*1H;/q-1;;;;+4/p-3
InChIKeyIAOBVJUBUXWCJB-UHFFFAOYSA-K
MW351.53 g/mol
LogP-5.15
Rot. Bonds2

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

2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride (PubChem CID 173385235) has the molecular formula C15H17Cl3Ti and a molecular weight of 351.53 g/mol. Its IUPAC name is 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride.

Molecular Properties

Compound Name2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride
PubChem CID173385235
Molecular FormulaC15H17Cl3Ti
Molecular Weight351.53 g/mol
Exact Mass349.99
IUPAC Name2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride
SMILESCc1ccc(C)c(CC2=[C-]C=CC2)c1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C15H17.3ClH.Ti/c1-11-8-9-12(2)15(13(11)3)10-14-6-4-5-7-14;;;;/h4-5,8-9H,6,10H2,1-3H3;3*1H;/q-1;;;;+4/p-3
InChIKeyIAOBVJUBUXWCJB-UHFFFAOYSA-K
XLogP-5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 5-5.15
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 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride?
The IUPAC name of 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride (CID 173385235) is 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride.
What is the SMILES notation for 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride?
The canonical SMILES for 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride is Cc1ccc(C)c(CC2=[C-]C=CC2)c1C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride?
The InChIKey is IAOBVJUBUXWCJB-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H17.3ClH.Ti/c1-11-8-9-12(2)15(13(11)3)10-14-6-4-5-7-14;;;;/h4-5,8-9H,6,10H2,1-3H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride?
2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride has a molecular weight of 351.53 g/mol, XLogP of -5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride is sourced from PubChem (CID 173385235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).