13-chloro-12,12,14,14-tetraphenyl-12λ5,14λ5-diphospha-13-ruthenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene-12,14-bis(ylium)-13-uide benzene chloride

• ChemBase ID: 297327
• Molecular Formular: C50H38Cl2P2Ru
• Molecular Mass: 872.760242
• Monoisotopic Mass: 872.08692884
• SMILES: [P+]1(c2ccc3ccccc3c2c2c3ccccc3ccc2[P+](c2ccccc2)(c2ccccc2)[Ru-]1Cl)(c1ccccc1)c1ccccc1.c1ccccc1.[Cl-]
• Canonical SMILES: c1ccccc1.Cl[Ru-]1[P+](c2ccccc2)(c2ccccc2)c2ccc3c(c2c2c([P+]1(c1ccccc1)c1ccccc1)ccc1c2cccc1)cccc3.[Cl-]
• InChI: InChI=1S/C44H32P2.C6H6.2ClH.Ru/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;1-2-4-6-5-3-1;;;/h1-32H;1-6H;2*1H;/q;;;;+2/p-2
• InChIKey: ZXBWEYDPYJZEFT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-12,12,14,14-tetraphenyl-12λ^5,14λ^5-diphospha-13-ruthenapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene-12,14-bis(ylium)-13-uide benzene chloride
• IUPAC Traditional name: 13-chloro-12,12,14,14-tetraphenyl-12λ^5,14λ^5-diphospha-13-ruthenapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene-12,14-bis(ylium)-13-uide benzene chloride
• Synonyms: Dichloro(benzene)[(R)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II); [(R)-Binap RuCl benzene]Cl

Database IDs

• CAS Number: 124069-39-2
• MDL Number: MFCD22988920
• PubChem SID: 180682858
• PubChem CID: 73995180

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.4899
• LogD (pH = 7.4): 12.4899
• Log P: 12.4899
• Molar Refractivity: 201.3607 cm^3
• Polarizability: 86.36467 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• 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