CAS RN: 2244414-76-2
Trithiophene-phenylhexyl
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250924 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2244414-76-2
- Purity/Analytical Methods: >99.0%
2244414-76-2 / 3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene
Basic Information
CAS
2244414-76-2
Multi CAS
No
Molecular Formula
C68H72S6
Molecular Weight
1081.700000
Exact Mass
1080.395829
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=C(C4=C2C5=C(S4)C6=C(S5)C7=C(C6(C8=CC=C(C=C8)CCCCCC)C9=CC=C(C=C9)CCCCCC)C1=C(S7)C=CS1)SC1=C3SC=C1)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C68H72S6/c1-5-9-13-17-21-45-25-33-49(34-26-45)67(50-35-27-46(28-36-50)22-18-14-10-6-2)55-59-53(41-43-69-59)71-61(55)63-57(67)65-66(73-63)58-64(74-65)62-56(60-54(72-62)42-44-70-60)68(58,51-37-29-47(30-38-51)23-19-15-11-7-3)52-39-31-48(32-40-52)24-20-16-12-8-4/h25-44H,5-24H2,1-4H3
InChIKey
FUMSPVSXGNTBAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
74
Aromatic heavy atom count
48
Fraction Csp3
0.38
Rotatable bonds
24
H-bond acceptors
6
Molar refractivity
332.21
TPSA
169.0000
LogP / Solubility
WLOGP
22.73
MLOGP
20.11
XLogP3
25.8
Consensus LogP
22.88
Log S (ESOL)
-19.76
Class (ESOL)
Insoluble
Log S (Ali)
-24.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.44
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
6.82
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
8.5
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