phosphino]oxy]propyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-[3-[(4-methoxyphenyl)diphenylmethoxy]propyl]-3,3-dimethyl-, chloride (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/182873-67-2.gif)
CAS RN: 182873-67-2
3H-Indolium, 2-[5-[1-[3-[[[bis(1-methylethyl)amino](2-cyanoethoxy)phosphino]oxy]propyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]-1,3-pentadien-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.20260613 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS182873-67-2
- Purity/Analytical Methods: >99.0%
182873-67-2 / 3-[[di(propan-2-yl)amino]-[3-[2-[(1E,3E,5Z)-5-[1-[3-[(4-methoxyphenyl)-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride
Basic Information
CAS
182873-67-2
Multi CAS
No
Molecular Formula
C60H72ClN4O4P
Molecular Weight
979.700000
Exact Mass
978.497972
SMILES
CC(C)N(C(C)C)P(OCCC[N+]1=C(C(C2=CC=CC=C21)(C)C)/C=C/C=C/C=C\3/C(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/C60H72N4O4P.ClH/c1-46(2)64(47(3)4)69(67-44-23-40-61)68-45-25-42-63-55-33-22-20-31-53(55)59(7,8)57(63)35-18-12-17-34-56-58(5,6)52-30-19-21-32-54(52)62(56)41-24-43-66-60(48-26-13-10-14-27-48,49-28-15-11-16-29-49)50-36-38-51(65-9)39-37-50;/h10-22,26-39,46-47H,23-25,41-45H2,1-9H3;1H/q+1;/p-1
InChIKey
GWCNEDQILVVBDJ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
30
Fraction Csp3
0.37
Rotatable bonds
23
H-bond acceptors
7
Molar refractivity
284.55
TPSA
70.2
LogP / Solubility
WLOGP
10.95
MLOGP
9.73
XLogP3
10.95
Consensus LogP
10.54
Log S (ESOL)
-11.61
Class (ESOL)
Insoluble
Log S (Ali)
-15.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.88
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)
-0.92
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
6.5
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