bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride

C18H26Cl2Ti — CID 53471296

IUPACbis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C9H13.2ClH.Ti/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyNOZZARJVGMSTTA-UHFFFAOYSA-L
MW361.18 g/mol
LogP-0.26
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride

bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride (PubChem CID 53471296) has the molecular formula C18H26Cl2Ti and a molecular weight of 361.18 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
PubChem CID53471296
Molecular FormulaC18H26Cl2Ti
Molecular Weight361.18 g/mol
Exact Mass360.09
IUPAC Namebis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C9H13.2ClH.Ti/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyNOZZARJVGMSTTA-UHFFFAOYSA-L
XLogP-0.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2-butylcyclopenta-1,3-diene);titanium(4+);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 bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride (CID 53471296) is bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride?
The InChIKey is NOZZARJVGMSTTA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2ClH.Ti/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride?
bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride has a molecular weight of 361.18 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride is sourced from PubChem (CID 53471296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).