![CAS 47729-63-5 (E)-5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzo[d]imidazol-2-ylidene)prop-1-en-1-yl)-1,3-diethyl-1H-benzo[d]imidazol-3-ium iodide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/47729-63-5.png)
CAS RN: 47729-63-5
(E)-5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzo[d]imidazol-2-ylidene)prop-1-en-1-yl)-1,3-diethyl-1H-benzo[d]imidazol-3-ium iodide
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: LINE899600
47729-63-5 / 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole iodide
Basic Information
CAS
47729-63-5
Multi CAS
Yes
Molecular Formula
C25H27CL4IN4
Molecular Weight
652.200000
Exact Mass
652.000510
InChI
InChI=1S/C25H27Cl4N4.HI/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKey
FYNNIUVBDKICAX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
143.12
TPSA
15.29
LogP / Solubility
WLOGP
4.81
MLOGP
4.28
XLogP3
4.81
Consensus LogP
4.63
Log S (ESOL)
-6.84
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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