![CAS 1878125-76-8 6,6,12,12-Tetrakis(4-hexylphenyl)-6,12-dihydrodithieno[2,3-d:2′,3′-d’]-s-indaceno[1,2-b:5,6-b’]dithiophene-2,8-dicarboxaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1878125-76-8.gif)
CAS RN: 1878125-76-8
6,6,12,12-Tetrakis(4-hexylphenyl)-6,12-dihydrodithieno[2,3-d:2′,3′-d’]-s-indaceno[1,2-b:5,6-b’]dithiophene-2,8-dicarboxaldehyde
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-087320
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1878125-76-8 / 12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-8,20-dicarbaldehyde
Basic Information
CAS
1878125-76-8
Multi CAS
No
Molecular Formula
C70H74O2S4
Molecular Weight
1075.600000
Exact Mass
1074.457166
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)C=O)C(C7=C4SC8=C7SC(=C8)C=O)(C9=CC=C(C=C9)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C70H74O2S4/c1-5-9-13-17-21-47-25-33-51(34-26-47)69(52-35-27-48(28-36-52)22-18-14-10-6-2)59-43-58-60(44-57(59)65-63(69)67-61(75-65)41-55(45-71)73-67)70(53-37-29-49(30-38-53)23-19-15-11-7-3,54-39-31-50(32-40-54)24-20-16-12-8-4)64-66(58)76-62-42-56(46-72)74-68(62)64/h25-46H,5-24H2,1-4H3
InChIKey
JVKBNNXPVJHJIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
76
Aromatic heavy atom count
46
Fraction Csp3
0.37
Rotatable bonds
26
H-bond acceptors
6
Molar refractivity
329.73
TPSA
34.14
LogP / Solubility
WLOGP
21.08
MLOGP
18.66
XLogP3
24.5
Consensus LogP
21.41
Log S (ESOL)
-18.52
Class (ESOL)
Insoluble
Log S (Ali)
-23.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.27
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)
5.69
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
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