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

C12H18O2Ti — CID 23439273

IUPACbis(cyclopenta-1,3-diene);methanol;titanium(2+)
SMILESCO.CO.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+2]
InChIInChI=1S/2C5H5.2CH4O.Ti/c2*1-2-4-5-3-1;2*1-2;/h2*1-3H,4H2;2*2H,1H3;/q2*-1;;;+2
InChIKeyORNDCQVEEVUHSK-UHFFFAOYSA-N
MW242.14 g/mol
LogP1.83
Rot. Bonds

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

bis(cyclopenta-1,3-diene);methanol;titanium(2+) (PubChem CID 23439273) has the molecular formula C12H18O2Ti and a molecular weight of 242.14 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);methanol;titanium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);methanol;titanium(2+)
PubChem CID23439273
Molecular FormulaC12H18O2Ti
Molecular Weight242.14 g/mol
Exact Mass242.08
IUPAC Namebis(cyclopenta-1,3-diene);methanol;titanium(2+)
SMILESCO.CO.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+2]
InChIInChI=1S/2C5H5.2CH4O.Ti/c2*1-2-4-5-3-1;2*1-2;/h2*1-3H,4H2;2*2H,1H3;/q2*-1;;;+2
InChIKeyORNDCQVEEVUHSK-UHFFFAOYSA-N
XLogP1.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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(cyclopenta-1,3-diene);methanol;titanium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);methanol;titanium(2+) (CID 23439273) is bis(cyclopenta-1,3-diene);methanol;titanium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);methanol;titanium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);methanol;titanium(2+) is CO.CO.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);methanol;titanium(2+)?
The InChIKey is ORNDCQVEEVUHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2CH4O.Ti/c2*1-2-4-5-3-1;2*1-2;/h2*1-3H,4H2;2*2H,1H3;/q2*-1;;;+2.
What are the key properties of bis(cyclopenta-1,3-diene);methanol;titanium(2+)?
bis(cyclopenta-1,3-diene);methanol;titanium(2+) has a molecular weight of 242.14 g/mol, XLogP of 1.83, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);methanol;titanium(2+) is sourced from PubChem (CID 23439273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).