![CAS 1642864-21-8 “(11bS)-2,6-bis[3,5-bis(trifluoromethyl)phenyl]-N,N-bis[(1R)-1-phenylethyl]-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1642864-21-8.gif)
CAS RN: 1642864-21-8
“(11bS)-2,6-bis[3,5-bis(trifluoromethyl)phenyl]-N,N-bis[(1R)-1-phenylethyl]-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine”
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250117 | 50mg / 200mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1642864-21-8
- Purity/Analytical Methods: >99.0%
1642864-21-8 / 10,16-bis[3,5-bis(trifluoromethyl)phenyl]-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
Basic Information
CAS
1642864-21-8
Multi CAS
No
Molecular Formula
C52H34F12NO2P
Molecular Weight
963.800000
Exact Mass
963.213554
SMILES
CC(C1=CC=CC=C1)N(C(C)C2=CC=CC=C2)P3OC4=C(C5=CC=CC=C5C=C4C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)C7=C(O3)C(=CC8=CC=CC=C87)C9=CC(=CC(=C9)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C52H34F12NO2P/c1-29(31-13-5-3-6-14-31)65(30(2)32-15-7-4-8-16-32)68-66-47-43(35-21-37(49(53,54)55)27-38(22-35)50(56,57)58)25-33-17-9-11-19-41(33)45(47)46-42-20-12-10-18-34(42)26-44(48(46)67-68)36-23-39(51(59,60)61)28-40(24-36)52(62,63)64/h3-30H,1-2H3
InChIKey
VTNNXSBPOWFLJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
47
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
240.14
TPSA
29.52
LogP / Solubility
WLOGP
18.47
MLOGP
16.34
XLogP3
16.7
Consensus LogP
17.17
Log S (ESOL)
-17.5
Class (ESOL)
Insoluble
Log S (Ali)
-20.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.09
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.51
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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