![CAS 1101230-28-7 (11bR)-(+)-4,4-Di-t-butyl-2,6-bis[3,5-bis(trifluoroMethyl)phenyl]-4,5-dihydro-3H-dinaphtho[2,1-c:1′,2′-e]phosphepiniuM broMide, 99% R-MARUOKA CAT P-TB molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1101230-28-7.gif)
CAS RN: 1101230-28-7
(11bR)-(+)-4,4-Di-t-butyl-2,6-bis[3,5-bis(trifluoroMethyl)phenyl]-4,5-dihydro-3H-dinaphtho[2,1-c:1′,2′-e]phosphepiniuM broMide, 99% R-MARUOKA CAT P-TB
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1101230-28-7
- Purity/Analytical Methods: >99.0%
1101230-28-7 / [5-[di(propan-2-yl)phosphanylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphane
4,5-bis-(di-i-propylphosphinomethyl)acridine | MFCD18827624 | (11bR)-(+)-4,4-Di-t-butyl-2,6-bis[3,5-bis(trifluoroMethyl)phenyl]-4,5-dihydro-3H-dinaphtho[2,1-c
Basic Information
CAS
1101230-28-7
Multi CAS
No
Molecular Formula
C27H39NP2
Molecular Weight
439.600000
Exact Mass
439.255774
SMILES
CC(C)P(CC1=CC=CC2=C1N=C3C(=C2)C=CC=C3CP(C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C27H39NP2/c1-18(2)29(19(3)4)16-24-13-9-11-22-15-23-12-10-14-25(27(23)28-26(22)24)17-30(20(5)6)21(7)8/h9-15,18-21H,16-17H2,1-8H3
InChIKey
YXTJIJKGZFUNGW-UHFFFAOYSA-N
Synonyms
4,5-bis-(di-i-propylphosphinomethyl)acridine
MFCD18827624
(11bR)-(+)-4,4-Di-t-butyl-2,6-bis[3,5-bis(trifluoroMethyl)phenyl]-4,5-dihydro-3H-dinaphtho[2,1-c
[5-[di(propan-2-yl)phosphanylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphane
4,5-Bis[[bis(1-methylethyl)phosphino]methyl]acridine
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
14
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
141.04
TPSA
12.89
LogP / Solubility
WLOGP
8.99
MLOGP
7.94
XLogP3
5.7
Consensus LogP
7.54
Log S (ESOL)
-8.04
Class (ESOL)
Insoluble
Log S (Ali)
-9.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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