carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium

C13H18Ti-4 — CID 21256059

IUPACcarbanide;bis(cyclopenta-1,3-diene);methylidenetitanium
SMILESC=[Ti].[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-]
InChIInChI=1S/2C5H5.2CH3.CH2.Ti/c2*1-2-4-5-3-1;;;;/h2*1-3H,4H2;2*1H3;1H2;/q4*-1;;
InChIKeyXNVHTZOGTZFRIG-UHFFFAOYSA-N
MW222.15 g/mol
LogP3.48
Rot. Bonds

About carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium

carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium (PubChem CID 21256059) has the molecular formula C13H18Ti-4 and a molecular weight of 222.15 g/mol. Its IUPAC name is carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium.

Molecular Properties

Compound Namecarbanide;bis(cyclopenta-1,3-diene);methylidenetitanium
PubChem CID21256059
Molecular FormulaC13H18Ti-4
Molecular Weight222.15 g/mol
Exact Mass222.09
IUPAC Namecarbanide;bis(cyclopenta-1,3-diene);methylidenetitanium
SMILESC=[Ti].[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-]
InChIInChI=1S/2C5H5.2CH3.CH2.Ti/c2*1-2-4-5-3-1;;;;/h2*1-3H,4H2;2*1H3;1H2;/q4*-1;;
InChIKeyXNVHTZOGTZFRIG-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 53.48
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 carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium?
The IUPAC name of carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium (CID 21256059) is carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium.
What is the SMILES notation for carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium?
The canonical SMILES for carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium is C=[Ti].[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].
What is the InChIKey of carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium?
The InChIKey is XNVHTZOGTZFRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2CH3.CH2.Ti/c2*1-2-4-5-3-1;;;;/h2*1-3H,4H2;2*1H3;1H2;/q4*-1;;.
What are the key properties of carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium?
carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium has a molecular weight of 222.15 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(cyclopenta-1,3-diene);methylidenetitanium is sourced from PubChem (CID 21256059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).