phosphino]oxy]propyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]-1-propen-1-yl]-1-[3-[(4-methoxyphenyl)diphenylmethoxy]propyl]-3,3-dimethyl-, chloride (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/182873-76-3.gif)
CAS RN: 182873-76-3
3H-Indolium, 2-[3-[1-[3-[[[bis(1-methylethyl)amino](2-cyanoethoxy)phosphino]oxy]propyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]-1-propen-1-yl]-1-[3-[(4-methoxyphenyl)diphenylmethoxy]propyl]-3,3-dimethyl-, chloride (1:1)
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.20250407 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS182873-76-3
- Purity/Analytical Methods: >99.0%
182873-76-3 / 3-[[di(propan-2-yl)amino]-[3-[2-[3-[1-[3-[(4-methoxyphenyl)-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride
Basic Information
CAS
182873-76-3
Multi CAS
No
Molecular Formula
C58H70ClN4O4P
Molecular Weight
953.600000
Exact Mass
952.482321
SMILES
CC(C)N(C(C)C)P(OCCC[N+]1=C(C(C2=CC=CC=C21)(C)C)C=CC=C3C(C4=CC=CC=C4N3CCCOC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=C(C=C7)OC)(C)C)OCCC#N.[Cl-]
InChI
InChI=1S/C58H70N4O4P.ClH/c1-44(2)62(45(3)4)67(65-42-21-38-59)66-43-23-40-61-53-31-19-17-29-51(53)57(7,8)55(61)33-20-32-54-56(5,6)50-28-16-18-30-52(50)60(54)39-22-41-64-58(46-24-12-10-13-25-46,47-26-14-11-15-27-47)48-34-36-49(63-9)37-35-48;/h10-20,24-37,44-45H,21-23,39-43H2,1-9H3;1H/q+1;/p-1
InChIKey
DQXAVRZQYYKELZ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
30
Fraction Csp3
0.38
Rotatable bonds
22
H-bond acceptors
7
Molar refractivity
275.41
TPSA
70.2
LogP / Solubility
WLOGP
10.39
MLOGP
9.24
XLogP3
10.39
Consensus LogP
10.01
Log S (ESOL)
-11.18
Class (ESOL)
Insoluble
Log S (Ali)
-14.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.13
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)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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