bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride

C13H18Cl2Ti — CID 87997780

IUPACbis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride
SMILESC=[Ti+2].CC1=[C-]CC=C1.CC1=[C-]CC=C1.Cl.Cl
InChIInChI=1S/2C6H7.CH2.2ClH.Ti/c2*1-6-4-2-3-5-6;;;;/h2*2,4H,3H2,1H3;1H2;2*1H;/q2*-1;;;;+2
InChIKeyAVWPJAMJNRXYGP-UHFFFAOYSA-N
MW293.06 g/mol
LogP4.20
Rot. Bonds

About bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride

bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride (PubChem CID 87997780) has the molecular formula C13H18Cl2Ti and a molecular weight of 293.06 g/mol. Its IUPAC name is bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride
PubChem CID87997780
Molecular FormulaC13H18Cl2Ti
Molecular Weight293.06 g/mol
Exact Mass292.03
IUPAC Namebis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride
SMILESC=[Ti+2].CC1=[C-]CC=C1.CC1=[C-]CC=C1.Cl.Cl
InChIInChI=1S/2C6H7.CH2.2ClH.Ti/c2*1-6-4-2-3-5-6;;;;/h2*2,4H,3H2,1H3;1H2;2*1H;/q2*-1;;;;+2
InChIKeyAVWPJAMJNRXYGP-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.06
LogP ≤ 54.20
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(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride?
The IUPAC name of bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride (CID 87997780) is bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride.
What is the SMILES notation for bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride?
The canonical SMILES for bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride is C=[Ti+2].CC1=[C-]CC=C1.CC1=[C-]CC=C1.Cl.Cl.
What is the InChIKey of bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride?
The InChIKey is AVWPJAMJNRXYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7.CH2.2ClH.Ti/c2*1-6-4-2-3-5-6;;;;/h2*2,4H,3H2,1H3;1H2;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride?
bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride has a molecular weight of 293.06 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride is sourced from PubChem (CID 87997780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).