(1S,1'S)-4,4',5,5',6,6',7,7'-octahydrotrispiro[bis(indene)-1,2'':1',5''-[1]titanacyclopentane-1'',13'''-[12,14]dioxa-[13]titanapentacyclo[13.8.0.02,11.03,8.018,23]tricosane]-1'''(15'''),2'''(11'''),3''',5''',7''',9''',16''',18''',20''',22'''-decaene

• ChemBase ID: 149488
• Molecular Formular: C40H36O2Ti
• Molecular Mass: 596.57964
• Monoisotopic Mass: 596.21947669
• SMILES: c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2O[Ti]2(O1)[C@@]1(CC[C@]32C=CC2=C3CCCC2)C=CC2=C1CCCC2
• Canonical SMILES: C1CCC2=C(C1)[C@@]1(C=C2)CC[C@]2([Ti]31Oc1ccc4c(c1c1c(O3)ccc3c1cccc3)cccc4)C=CC1=C2CCCC1
• InChI: InChI=1S/C20H14O2.C20H24.Ti/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;/h1-12,21-22H;9-12H,1-8,13-14H2;/q;;+2/p-2
• InChIKey: ZVPRKHQZEULVLC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,1'S)-4,4',5,5',6,6',7,7'-octahydrotrispiro[bis(indene)-1,2'':1',5''-[1]titanacyclopentane-1'',13'''-[12,14]dioxa-[13]titanapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosane]-1'''(15'''),2'''(11'''),3''',5''',7''',9''',16''',18''',20''',22'''-decaene
• IUPAC Traditional name: (1S,1'S)-4,4',5,5',6,6',7,7'-octahydrotrispiro[bis(indene)-1,2'':1',5''-[1]titanacyclopentane-1'',13'''-[12,14]dioxa-[13]titanapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosane]-1'''(15'''),2'''(11'''),3''',5''',7''',9''',16''',18''',20''',22'''-decaene
• Synonyms: [(S,S)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]titanium(IV) (S)-1,1′-binaphthyl-2,2′-diolate; [(S,S)-乙烯二(4,5,6,7-四氢-1-茚基)]钛(IV) (S)-1,1′-联萘基-2,2′-二醇酸

Database IDs

• CAS Number: 83417-93-0
• MDL Number: MFCD01863624
• PubChem SID: 162243653
• PubChem CID: 20055631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.133
• LogD (pH = 7.4): 8.133
• Log P: 8.133
• Molar Refractivity: 172.9456 cm^3
• Polarizability: 72.807556 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 245 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +700°, c = 0.07 in methylene chloride

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C40H38O2Ti

DETAILS

Sigma Aldrich - 497703

Packaging
100 mg in glass bottle
Application
Reactant for:
• Dehydrocoupling reactions1