(1R,2'R)-1',1'-dimethyl-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]

• ChemBase ID: 151019
• Molecular Formular: C22H30Ti
• Molecular Mass: 342.3406
• Monoisotopic Mass: 342.18269726
• SMILES: C[Ti]1([C@]2(CC[C@@]31C=CC1=C3CCCC1)C=CC1=C2CCCC1)C
• Canonical SMILES: C[Ti]1(C)[C@@]2(C=CC3=C2CCCC3)CC[C@@]21C=CC1=C2CCCC1
• InChI: InChI=1S/C20H24.2CH3.Ti/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h9-12H,1-8,13-14H2;2*1H3
• InChIKey: QBXGXBXBLPSANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2'R)-1',1'-dimethyl-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
• IUPAC Traditional name: (1R,2'R)-1',1'-dimethyl-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
• Synonyms: [(R,R)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]dimethyltitanium(IV); [(R,R)-乙烯基双(4,5,6,7-四氢-1-茚基)]二甲基钛(IV)

Database IDs

• CAS Number: 160335-85-3
• MDL Number: MFCD01863619
• PubChem SID: 162245178
• PubChem CID: 56846305

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.23
• LogD (pH = 7.4): 3.23
• Log P: 3.23
• Molar Refractivity: 98.4162 cm^3
• Polarizability: 40.11642 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C (dec.)(lit.)
• Optical Rotation: [α]21/D -3006°, c = 0.07 in methylene chloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C22H30Ti

DETAILS

Sigma Aldrich - 497460

Packaging
100 mg in glass bottle