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CAS 1415929-78-0 DiEH-Benzodithiophene-dione-2Th-2Br molecular structure lightbox
CAS RN: 1415929-78-0

DiEH-Benzodithiophene-dione-2Th-2Br

Product Availability

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251207 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260330 100mg In stock Shanghai Inquiry
Batchno.20250212 1g In stock Shanghai Inquiry
Batchno.20250818 250mg In stock Shanghai Inquiry
Batchno.20260603 50mg In stock Shanghai Inquiry
Batchno.20250926 5g In stock Shanghai, Shenzhen, Chengdu Inquiry
  • Product code: SSC-051962
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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 1415929-78-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1415929-78-0 / 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

Standard CAS: 1415929-78-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1415929-78-0
Multi CAS
No
Molecular Formula
C34H38Br2O2S4
Molecular Weight
766.700000
Exact Mass
766.010090
SMILES
CCCCC(CC)CC1=C2C(=C(S1)CC(CC)CCCC)C(=O)C3=C(SC(=C3C2=O)C4=CC=C(S4)Br)C5=CC=C(S5)Br
InChI
InChI=1S/C34H38Br2O2S4/c1-5-9-11-19(7-3)17-23-27-28(24(39-23)18-20(8-4)12-10-6-2)32(38)30-29(31(27)37)33(21-13-15-25(35)40-21)42-34(30)22-14-16-26(36)41-22/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKey
HETICFAGRUKZDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
20
Fraction Csp3
0.47
Rotatable bonds
14
H-bond acceptors
6
Molar refractivity
191.55
TPSA
34.14

LogP / Solubility

WLOGP
13.08
MLOGP
11.58
XLogP3
14.6
Consensus LogP
13.09
Log S (ESOL)
-12.27
Class (ESOL)
Insoluble
Log S (Ali)
-15.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.18
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)
1.89

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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