cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride

C16H21Cl2OTi — CID 87494663

IUPACcyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride
SMILESCC(C)(C)CO.[Cl-].[Cl-].[Ti+3].[c-]1ccccc1C1=CC=CC1
InChIInChI=1S/C11H9.C5H12O.2ClH.Ti/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-5(2,3)4-6;;;/h1-6,8H,9H2;6H,4H2,1-3H3;2*1H;/q-1;;;;+3/p-2
InChIKeyADPPOFMOEDOOIR-UHFFFAOYSA-L
MW348.12 g/mol
LogP-2.14
Rot. Bonds1

About cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride

cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride (PubChem CID 87494663) has the molecular formula C16H21Cl2OTi and a molecular weight of 348.12 g/mol. Its IUPAC name is cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride
PubChem CID87494663
Molecular FormulaC16H21Cl2OTi
Molecular Weight348.12 g/mol
Exact Mass347.04
IUPAC Namecyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride
SMILESCC(C)(C)CO.[Cl-].[Cl-].[Ti+3].[c-]1ccccc1C1=CC=CC1
InChIInChI=1S/C11H9.C5H12O.2ClH.Ti/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-5(2,3)4-6;;;/h1-6,8H,9H2;6H,4H2,1-3H3;2*1H;/q-1;;;;+3/p-2
InChIKeyADPPOFMOEDOOIR-UHFFFAOYSA-L
XLogP-2.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride?
The IUPAC name of cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride (CID 87494663) is cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride.
What is the SMILES notation for cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride?
The canonical SMILES for cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride is CC(C)(C)CO.[Cl-].[Cl-].[Ti+3].[c-]1ccccc1C1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride?
The InChIKey is ADPPOFMOEDOOIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H9.C5H12O.2ClH.Ti/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-5(2,3)4-6;;;/h1-6,8H,9H2;6H,4H2,1-3H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride?
cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride has a molecular weight of 348.12 g/mol, XLogP of -2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-dien-1-ylbenzene;2,2-dimethylpropan-1-ol;titanium(3+);dichloride is sourced from PubChem (CID 87494663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).