λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene tetrafluoroboranuide {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane

• ChemBase ID: 297329
• Molecular Formular: C52H44BF4P2Rh
• Molecular Mass: 920.5633948
• Monoisotopic Mass: 920.20024695
• SMILES: P(c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Rh+].[B-](F)(F)(F)F.C1=CCCC=CCC1
• Canonical SMILES: C1CC=CCCC=C1.c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.F[B-](F)(F)F.[Rh+]
• InChI: InChI=1S/C44H32P2.C8H12.BF4.Rh/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-32H;1-2,7-8H,3-6H2;;/q;;-1;+1/b;2-1-,8-7-
• InChIKey: YREOALLESZNHKU-ONEVTFJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene tetrafluoroboranuide {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene, (Z,Z)- binap tetrafluoroborate
• Synonyms: [(R)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD (R)-Binap]BF4; [(S)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD (S)-Binap]BF4; [(±)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD (rac)-Binap]BF4

Database IDs

• CAS Number: 439801-50-0; 120521-81-5; 208118-82-5
• MDL Number: MFCD16294975
• PubChem SID: 180682860
• PubChem CID: 11170532

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.8554
• LogD (pH = 7.4): 11.8554
• Log P: 11.8554
• Molar Refractivity: 195.2244 cm^3
• Polarizability: 80.66715 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: Rh 11.2%