1,2,3,4-tetrabora-5-titanacyclohexa-1,3-dien-5-yne

• ChemBase ID: 109751
• Molecular Formular: CH4B4Ti
• Molecular Mass: 107.15346
• Monoisotopic Mass: 108.01646803
• SMILES: [BH]1=[BH]C#[Ti][BH]=[BH]1
• Canonical SMILES: [BH]1=[BH][Ti]#C[BH]=[BH]1
• InChI: InChI=1S/CB4.Ti/c1-3-5-4-2;/q+1;-1
• InChIKey: MZMHXWOVEAQBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrabora-5-titanacyclohexa-1,3-dien-5-yne
• IUPAC Traditional name: 1,2,3,4-tetrabora-5-titanacyclohexa-1,3-dien-5-yne
• Synonyms: TITANIUM BORO CARBIDE

Database IDs

• PubChem SID: 162106312
• PubChem CID: 44135921

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.144
• LogD (pH = 7.4): 4.144
• Log P: 4.144
• Molar Refractivity: 3.9556 cm^3
• Polarizability: 10.506788 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212435

MP Biomedicals Rare Chemical collection