![CAS 1491133-64-2 Phenanthro[1,2-b:8,7-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p2383-jpgcontextbwfzdgvyfhjvb3r8mzm0mzd8aw1hz2uvanblz3xonjqvade3lzg5mzixmzi3mty1nzqvudizodmuanbnfdniyzu3zwi4ndzlngy0ztu4nmq0nmu2mjbkywizm2rhodgwy2jmztazmjqwmzexytc3ztkwndi0nza3njjhmmm.jpeg)
CAS RN: 1491133-64-2
Phenanthro[1,2-b:8,7-b’]dithiophene
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: ICTP2383
- Purity/Analytical Methods: >97.0%(GC)
1491133-64-2 / 8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
Basic Information
CAS
1491133-64-2
Multi CAS
No
Molecular Formula
C18H10S2
Molecular Weight
290.400000
Exact Mass
290.022393
SMILES
C1=CC2=C(C=CC3=C2C=CC4=C3SC=C4)C5=C1C=CS5
InChI
InChI=1S/C18H10S2/c1-3-13-14-4-2-12-8-10-20-18(12)16(14)6-5-15(13)17-11(1)7-9-19-17/h1-10H
InChIKey
CFRRRFIZJNHSLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
20
H-bond acceptors
2
Molar refractivity
92.22
TPSA
56.5000
LogP / Solubility
WLOGP
6.42
MLOGP
5.66
XLogP3
6.5
Consensus LogP
6.19
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.07
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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