di-tert-butyl[(1S)-1-[4-(diphenylphosphanyl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.01,3.01,5.02,6]hexane]-2,2',4'-trien-5-yl]ethyl]phosphane

• ChemBase ID: 288655
• Molecular Formular: C32H34FeP2
• Molecular Mass: 536.404882
• Monoisotopic Mass: 536.14851185
• SMILES: C[C@H](P(C(C)(C)C)C(C)(C)C)C12C3(P(c4ccccc4)c4ccccc4)C4=C5C1[Fe]16782345C2=C1C6C7=C82
• Canonical SMILES: C[C@@H](C12C3[Fe]4567892(C1(P(c1ccccc1)c1ccccc1)C5=C34)C1C6=C8C9=C71)P(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H33P2.C5H.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h8-13,15-19,21H,1-7H3;1H;/t21-;;/m0../s1
• InChIKey: JIBMJYLKBHCKBV-FGJQBABTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl[(1S)-1-[4-(diphenylphosphanyl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^1,^3.0^1,^5.0^2,^6]hexane]-2,2',4'-trien-5-yl]ethyl]phosphane
• IUPAC Traditional name: di-tert-butyl[(1S)-1-[4-(diphenylphosphanyl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^1,^3.0^1,^5.0^2,^6]hexane]-2,2',4'-trien-5-yl]ethyl]phosphane
• Synonyms: (R)-1-[(S)-2-(Diphenylphosphino)ferrocenyl]ethyldi-tert-butylphosphine

Database IDs

• CAS Number: 155830-69-6
• PubChem SID: 180674186
• PubChem CID: 0

CALCULATED PROPERTIES

• Acid pKa: 13.772109
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.48729306
• LogD (pH = 7.4): -0.4867496
• Log P: -0.1305
• Molar Refractivity: 152.8095 cm^3
• Polarizability: 60.09036 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%