λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine tetrafluoroboranuide

• ChemBase ID: 297377
• Molecular Formular: C46H46BF4N2O4P2Rh
• Molecular Mass: 942.5260748
• Monoisotopic Mass: 942.2017035
• SMILES: c1(nc(c(c(c1)P(c1ccccc1)c1ccccc1)c1c(nc(cc1P(c1ccccc1)c1ccccc1)OC)OC)OC)OC.C1C=CCCC=CC1.[B-](F)(F)(F)F.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.COc1nc(OC)cc(c1c1c(OC)nc(cc1P(c1ccccc1)c1ccccc1)OC)P(c1ccccc1)c1ccccc1.[Rh+]
• InChI: InChI=1S/C38H34N2O4P2.C8H12.BF4.Rh/c1-41-33-25-31(45(27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(37(39-33)43-3)36-32(26-34(42-2)40-38(36)44-4)46(29-21-13-7-14-22-29)30-23-15-8-16-24-30;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-26H,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/b;2-1-,8-7-
• InChIKey: HPVOUBUMFWMZIW-ONEVTFJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene, (Z,Z)- 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine tetrafluoroborate
• Synonyms: [(R)-4,4'-Bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD (R)-P-Phos]BF4; [(S)-4,4'-Bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD (S)-P-Phos]BF4

Database IDs

• CAS Number: 573718-56-6
• MDL Number: MFCD16294995; MFCD09264281
• PubChem SID: 180682908
• PubChem CID: 73995208

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.010602
• LogD (pH = 7.4): 9.0107975
• Log P: 9.0108
• Molar Refractivity: 185.117 cm^3
• Polarizability: 73.41193 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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 10.9%