λ1-rhodium(1+) ion (12R)-13-tert-butyl-12-[(12R)-13-tert-butyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-12-yl]-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 140156
• Molecular Formular: C60H60BF4P2Rh
• Molecular Mass: 1032.7760348
• Monoisotopic Mass: 1032.32544746
• SMILES: [B-](F)(F)(F)F.CC(P1[C@H](c2c(c3c(cc2)cccc3)c2c3c(ccc2C1)cccc3)[C@@H]1P(Cc2c(c3c(cc2)cccc3)c2c1ccc1c2cccc1)C(C)(C)C)(C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.CC(P1Cc2ccc3c(c2c2c([C@@H]1[C@H]1c4ccc5c(c4c4c(CP1C(C)(C)C)ccc1c4cccc1)cccc5)ccc1c2cccc1)cccc3)(C)C.F[B-](F)(F)F.[Rh+]
• InChI: InChI=1S/C52H48P2.C8H12.BF4.Rh/c1-51(2,3)53-31-37-25-23-33-15-7-11-19-39(33)45(37)47-41-21-13-9-17-35(41)27-29-43(47)49(53)50-44-30-28-36-18-10-14-22-42(36)48(44)46-38(32-54(50)52(4,5)6)26-24-34-16-8-12-20-40(34)46;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h7-30,49-50H,31-32H2,1-6H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t49-,50-,53?,54?;;;/m1.../s1
• InChIKey: ONKIOXVXGSKHFA-RIRCEWSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (12R)-13-tert-butyl-12-[(12R)-13-tert-butyl-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-12-yl]-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion (12R)-13-tert-butyl-12-[(12R)-13-tert-butyl-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-12-yl]-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 1,5-cyclooctadiene tetrafluoroborate
• Synonyms: [(S)-BINAPINE(cyclooctadiene)rhodium(I)] tetrafluoroborate; (S)-BINAPINE-rhodium complex; [(S)-二叔丁基四氢联二萘磷(环辛二烯)铑(I)]四氟硼酸盐; (S)-二叔丁基四氢联二萘磷-铑配合物

Database IDs

• CAS Number: 1046806-02-3
• MDL Number: MFCD07782007
• PubChem SID: 24884435; 162234400
• PubChem CID: 45052236

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.692063
• LogD (pH = 7.4): 12.706608
• Log P: 12.7068
• Molar Refractivity: 241.4494 cm^3
• Polarizability: 98.80927 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

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): C60H60BF4P2Rh

DETAILS

Sigma Aldrich - 659622

Application
Demonstates excellent enantioselectivity and reactivity for the asymmetric hydrogenation of Z-β-aryl(β-acylamino)acrylates.1
Chiral Quest Phosphine Ligands for Asymmetric Hydrogenation
Packaging
100, 500 mg in glass bottle