Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
1884-68-0 / 2,3,4,5-tetraphenylthiophene
Basic Information
CAS
1884-68-0
Multi CAS
No
Molecular Formula
C28H20S
Molecular Weight
388.500000
Exact Mass
388.128572
SMILES
C1=CC=C(C=C1)C2=C(SC(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H20S/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)28(24-19-11-4-12-20-24)29-27(25)23-17-9-3-10-18-23/h1-20H
InChIKey
MQFBWJOMLIHUDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
29
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
126.06
TPSA
28.2000
LogP / Solubility
WLOGP
8.42
MLOGP
7.43
XLogP3
8.2
Consensus LogP
8.02
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
