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121627-17-6

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Basic Information
CAS No.: 121627-17-6
Name: 6,6'-[(3,3'-Di-t-butyl-5,5'-dimethoxy-1,1'-biphenyl-2,2'-diyl)bis(oxy)]bis(dibenzo[d,f][1,3,2]dioxaphosphepin)hemiethylacetateadduct,min.95%BIPHEPHOS
Article Data: 6
Molecular Structure:
Molecular Structure of 121627-17-6 (6,6'-[(3,3'-Di-t-butyl-5,5'-dimethoxy-1,1'-biphenyl-2,2'-diyl)bis(oxy)]bis(dibenzo[d,f][1,3,2]dioxaphosphepin)hemiethylacetateadduct,min.95%BIPHEPHOS)
Formula: C46H44O8P2
Molecular Weight: 786.78
Synonyms: 2,2'-Bis[(1,1'-biphenyl-2,2'-diyl)phosphite]-3,3'-di-tert-butyl-5,5'-dimethoxy-1,1'-biphenyl;BIPHEPHOS;
Density: 1.258 at 20℃
Melting Point: 128-133 °C
Boiling Point: 768.263 °C at 760 mmHg
Flash Point: 530.131 °C
PSA: 101.02000
LogP: 13.45400
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Specification

The 6,6'-[[3,3'-Bis(1,1-dimethylethyl)-5,5'-dimethoxy[1,1'-biphenyl]-2,2'-diyl]bis(oxy)]bis[dibenzo[d,f][1,3,2]dioxaphosphepin], with the CAS registry number 121627-17-6, is also known as 2,2'-Bis[(1,1'-biphenyl-2,2'-diyl)phosphite]-3,3'-di-tert-butyl-5,5'-dimethoxy-1,1'-biphenyl. This chemical's molecular formula is C46H44O8P2 and molecular weight is 786.78. What's more, its systematic name is 6,6'-{[5,5'-Dimethoxy-3,3'-bis(2-methyl-2-propanyl)-2,2'-biphenyldiyl]bis(oxy)}bis(dibenzo[d,f][1,3,2]dioxaphosphepine). This chemcial should be sealed and stored in a cool and dry place.

Physical properties of 6,6'-[[3,3'-Bis(1,1-dimethylethyl)-5,5'-dimethoxy[1,1'-biphenyl]-2,2'-diyl]bis(oxy)]bis[dibenzo[d,f][1,3,2]dioxaphosphepin] are: (1)ACD/LogP: 14.791; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 14.79; (4)ACD/LogD (pH 7.4): 14.79; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 10000000.00; (8)ACD/KOC (pH 7.4): 10000000.00; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 101.02 Å2; (13)Flash Point: 530.131 °C; (14)Enthalpy of Vaporization: 107.932 kJ/mol; (15)Boiling Point: 768.263 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c8c(c7c(OP1Oc6c(c5cc(OC)cc(c5OP3Oc2ccccc2c4ccccc4O3)C(C)(C)C)cc(OC)cc6C(C)(C)C)cccc7)cccc8
(2)Std. InChI: InChI=1S/C46H44O8P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h9-28H,1-8H3
(3)Std. InChIKey: WUFGFUAXCBPGOL-UHFFFAOYSA-N