bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)

C14H18Ti — CID 174479694

IUPACbis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)
SMILESCC1=C(C)C[C-]=C1.CC1=C(C)C[C-]=C1.[Ti+2]
InChIInChI=1S/2C7H9.Ti/c2*1-6-4-3-5-7(6)2;/h2*4H,5H2,1-2H3;/q2*-1;+2
InChIKeyYVMXCZRYIFREPA-UHFFFAOYSA-N
MW234.16 g/mol
LogP4.17
Rot. Bonds

About bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)

bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+) (PubChem CID 174479694) has the molecular formula C14H18Ti and a molecular weight of 234.16 g/mol. Its IUPAC name is bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+).

Molecular Properties

Compound Namebis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)
PubChem CID174479694
Molecular FormulaC14H18Ti
Molecular Weight234.16 g/mol
Exact Mass234.09
IUPAC Namebis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)
SMILESCC1=C(C)C[C-]=C1.CC1=C(C)C[C-]=C1.[Ti+2]
InChIInChI=1S/2C7H9.Ti/c2*1-6-4-3-5-7(6)2;/h2*4H,5H2,1-2H3;/q2*-1;+2
InChIKeyYVMXCZRYIFREPA-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 54.17
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 bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)?
The IUPAC name of bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+) (CID 174479694) is bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+).
What is the SMILES notation for bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)?
The canonical SMILES for bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+) is CC1=C(C)C[C-]=C1.CC1=C(C)C[C-]=C1.[Ti+2].
What is the InChIKey of bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)?
The InChIKey is YVMXCZRYIFREPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9.Ti/c2*1-6-4-3-5-7(6)2;/h2*4H,5H2,1-2H3;/q2*-1;+2.
What are the key properties of bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+)?
bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+) has a molecular weight of 234.16 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-dimethylcyclopenta-1,3-diene);titanium(2+) is sourced from PubChem (CID 174479694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).