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CAS 1204207-86-2 “(11bR)-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 lightbox
CAS RN: 1204207-86-2

“(11bR)-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”

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Batchno.20260506 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1204207-86-2
  • Purity/Analytical Methods: >99.0%
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1204207-86-2 / 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

(11bR)-2,6-Bis(3,5-bis(trifluoromethyl)phenyl)-N,N-bis(1-phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine | (11bS)-2,6-Bis(3,5-bis(trifluoromethyl)phenyl)-N,N-bis(1-phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine | 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

Standard CAS: 1204207-86-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1204207-86-2
Multi CAS
Yes
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
Synonyms
(11bR)-2,6-Bis(3,5-bis(trifluoromethyl)phenyl)-N,N-bis(1-phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine (11bS)-2,6-Bis(3,5-bis(trifluoromethyl)phenyl)-N,N-bis(1-phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine 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 C52H34F12NO2P (11bR)-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

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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