![CAS 885691-99-6 3-Butyl-2-(2-[3-[2-(3-butyl-1,1-dimethyl-1,3-dihydrobenzo[e]indol-2-ylidene)ethylidene]-2-chloro-cyclohex-1-enyl]vinyl)-1,1-dimethyl-1H-benzo[e]indolium hexafluorophosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885691-99-6.gif)
CAS RN: 885691-99-6
3-Butyl-2-(2-[3-[2-(3-butyl-1,1-dimethyl-1,3-dihydrobenzo[e]indol-2-ylidene)ethylidene]-2-chloro-cyclohex-1-enyl]vinyl)-1,1-dimethyl-1H-benzo[e]indolium hexafluorophosphate
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.20250904 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS885691-99-6
- Purity/Analytical Methods: >99.0%
885691-99-6 / 3-butyl-2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole hexafluorophosphate
Basic Information
CAS
885691-99-6
Multi CAS
Yes
Molecular Formula
C46H52CLF6N2P
Molecular Weight
813.300000
Exact Mass
812.346083
InChI
InChI=1S/C46H52ClN2.F6P/c1-7-9-30-48-38-26-22-32-16-11-13-20-36(32)42(38)45(3,4)40(48)28-24-34-18-15-19-35(44(34)47)25-29-41-46(5,6)43-37-21-14-12-17-33(37)23-27-39(43)49(41)31-10-8-2;1-7(2,3,4,5)6/h11-14,16-17,20-29H,7-10,15,18-19,30-31H2,1-6H3;/q+1;-1
InChIKey
FNOMLOHXEUPFFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
20
Fraction Csp3
0.37
Rotatable bonds
9
H-bond acceptors
1
Molar refractivity
226.51
TPSA
6.25
LogP / Solubility
WLOGP
16.19
MLOGP
14.32
XLogP3
16.19
Consensus LogP
15.57
Log S (ESOL)
-14.75
Class (ESOL)
Insoluble
Log S (Ali)
-17.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.47
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)
3.82
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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