bis(2,4-di-tert-butylphenyl) (4-{4-[bis(2,4-di-tert-butylphenoxy)phosphanyl]phenyl}phenyl)phosphonite

• ChemBase ID: 287514
• Molecular Formular: C68H92O4P2
• Molecular Mass: 1035.403202
• Monoisotopic Mass: 1034.64708468
• SMILES: CC(c1ccc(OP(c2ccc(c3ccc(P(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1)(C)C
• Canonical SMILES: CC(c1cc(ccc1OP(c1ccc(cc1)c1ccc(cc1)P(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C68H92O4P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)69-73(70-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)74(71-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)72-60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3
• InChIKey: BEIOEBMXPVYLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4-di-tert-butylphenyl) (4-{4-[bis(2,4-di-tert-butylphenoxy)phosphanyl]phenyl}phenyl)phosphonite
• IUPAC Traditional name: bis(2,4-di-tert-butylphenyl) 4-{4-[bis(2,4-di-tert-butylphenoxy)phosphanyl]phenyl}phenylphosphonite
• Synonyms: Tetrakis(2,4-di-tert-butylphenyl) [1,1'-biphenyl]-4,4'-diylbis(phosphonite)

Database IDs

• CAS Number: 38613-77-3
• MDL Number: MFCD00799590
• PubChem SID: 180673045
• PubChem CID: 93207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 23.9534
• LogD (pH = 7.4): 23.9534
• Log P: 23.9534
• Molar Refractivity: 317.052 cm^3
• Polarizability: 126.24905 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%