1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; 12,14-dioxa-13-zirconapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,13-bis(ylium)

• ChemBase ID: 150161
• Molecular Formular: C40H36O2Zr
• Molecular Mass: 639.93664
• Monoisotopic Mass: 638.17623439
• SMILES: c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2O[Zr+2]O1.C1CCC2=C([CH-]C=C2C1)CCC1=C2C(=C[CH-]1)CCCC2
• Canonical SMILES: c1ccc2c(c1)c1c(cc2)O[Zr+2]Oc2c1c1ccccc1cc2.C1CCC2=C[CH-]C(=C2C1)CCC1=C2CCCCC2=C[CH-]1
• InChI: InChI=1S/C20H14O2.C20H24.Zr/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;+4/p-2
• InChIKey: UMJCDPGASWIWGF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; 12,14-dioxa-13-zirconapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,13-bis(ylium)
• IUPAC Traditional name: 1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; 12,14-dioxa-13-zirconapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,13-bis(ylium)
• Synonyms: [(R,R)-(-)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]zirconium(IV)-(R)-1,1′-bi-2-naphtholate; [(S,S)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]zirconium(IV)-(R)-1,1′-bi-2-naphtholate; [(R,R)-(-)-乙烯二(4,5,6,7-四氢-1-茚基)]锆(IV)-(R)-1,1′-联-2-萘醇酸; [(S,S)-乙烯二(4,5,6,7-四氢-1-茚基)]锆(IV)-(R)-1,1′-联-2-萘酚

Database IDs

• CAS Number: 132881-66-4; 123236-85-1
• MDL Number: MFCD03093919
• PubChem SID: 162244322
• PubChem CID: 71311446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.389
• LogD (pH = 7.4): 5.389
• Log P: 5.389
• Molar Refractivity: 85.6276 cm^3
• Polarizability: 40.80656 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157-162 °C(lit.); 275 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +733°, c = 1 in methylene chloride; [α]20/D -745°, c = 1 in chloroform

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C40H36O2Zr

DETAILS

Sigma Aldrich - 531871

Packaging
100 mg in glass bottle

Sigma Aldrich - 531898

Packaging
100 mg in glass bottle