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CAS 1504626-06-5 5,6-difluoro-4,7-bis(4-(2-octyldodecyl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole molecular structure lightbox
CAS RN: 1504626-06-5

5,6-difluoro-4,7-bis(4-(2-octyldodecyl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-060408
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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: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1504626-06-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1504626-06-5 / 5,6-difluoro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

Standard CAS: 1504626-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1504626-06-5
Multi CAS
No
Molecular Formula
C54H86F2N2S3
Molecular Weight
897.500000
Exact Mass
896.592121
SMILES
CCCCCCCCCCC(CCCCCCCC)CC1=CSC(=C1)C2=C(C(=C(C3=NSN=C23)C4=CC(=CS4)CC(CCCCCCCC)CCCCCCCCCC)F)F
InChI
InChI=1S/C54H86F2N2S3/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)37-45-39-47(59-41-45)49-51(55)52(56)50(54-53(49)57-61-58-54)48-40-46(42-60-48)38-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-44H,5-38H2,1-4H3
InChIKey
CKBQBGFMHDXWNB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
19
Fraction Csp3
0.74
Rotatable bonds
38
H-bond acceptors
5
Molar refractivity
268.78
TPSA
25.78

LogP / Solubility

WLOGP
20.31
MLOGP
17.95
XLogP3
25.2
Consensus LogP
21.15
Log S (ESOL)
-15.92
Class (ESOL)
Insoluble
Log S (Ali)
-21.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.91
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)
6.22

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
5.5

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