(2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride

C26H25Cl2OTi — CID 87492431

IUPAC(2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride
SMILESCC1=CC(C)=C(c2[c-]cccc2)C1.OC(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C13H12O.C13H13.2ClH.Ti/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h1-10,13-14H;3-6,8H,9H2,1-2H3;2*1H;/q;-1;;;+3/p-2
InChIKeyIKNIHBWRUKOAJV-UHFFFAOYSA-L
MW472.26 g/mol
LogP0.38
Rot. Bonds3

About (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride

(2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride (PubChem CID 87492431) has the molecular formula C26H25Cl2OTi and a molecular weight of 472.26 g/mol. Its IUPAC name is (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride.

Molecular Properties

Compound Name(2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride
PubChem CID87492431
Molecular FormulaC26H25Cl2OTi
Molecular Weight472.26 g/mol
Exact Mass471.08
IUPAC Name(2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride
SMILESCC1=CC(C)=C(c2[c-]cccc2)C1.OC(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C13H12O.C13H13.2ClH.Ti/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h1-10,13-14H;3-6,8H,9H2,1-2H3;2*1H;/q;-1;;;+3/p-2
InChIKeyIKNIHBWRUKOAJV-UHFFFAOYSA-L
XLogP0.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride 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 (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride?
The IUPAC name of (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride (CID 87492431) is (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride.
What is the SMILES notation for (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride?
The canonical SMILES for (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride is CC1=CC(C)=C(c2[c-]cccc2)C1.OC(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride?
The InChIKey is IKNIHBWRUKOAJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12O.C13H13.2ClH.Ti/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h1-10,13-14H;3-6,8H,9H2,1-2H3;2*1H;/q;-1;;;+3/p-2.
What are the key properties of (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride?
(2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride has a molecular weight of 472.26 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylcyclopenta-1,3-dien-1-yl)benzene;diphenylmethanol;titanium(3+);dichloride is sourced from PubChem (CID 87492431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).