CAS RN: 1365531-82-3
(S)-2,2′-Bis(di-p-tolylphosphino)-4,4′,6,6′-tetramethoxy)-1,1′-biphenyl
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1365531-82-3
- Purity/Analytical Methods: >99.0%
1365531-82-3 / [2-[2-bis(4-methylphenyl)phosphanyl-4,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-bis(4-methylphenyl)phosphane
Basic Information
CAS
1365531-82-3
Multi CAS
No
Molecular Formula
C44H44O4P2
Molecular Weight
698.800000
Exact Mass
698.271484
SMILES
CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=CC(=CC(=C3C4=C(C=C(C=C4P(C5=CC=C(C=C5)C)C6=CC=C(C=C6)C)OC)OC)OC)OC
InChI
InChI=1S/C44H44O4P2/c1-29-9-17-35(18-10-29)49(36-19-11-30(2)12-20-36)41-27-33(45-5)25-39(47-7)43(41)44-40(48-8)26-34(46-6)28-42(44)50(37-21-13-31(3)14-22-37)38-23-15-32(4)16-24-38/h9-28H,1-8H3
InChIKey
JXFDRZQHVPTIMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
36
Fraction Csp3
0.18
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
214.45
TPSA
36.92
LogP / Solubility
WLOGP
8.14
MLOGP
7.22
XLogP3
10.3
Consensus LogP
8.55
Log S (ESOL)
-9.11
Class (ESOL)
Insoluble
Log S (Ali)
-11.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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