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CAS 1000623-95-9 3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione molecular structure lightbox
CAS RN: 1000623-95-9

3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione

Product Availability

Choose a grade to view its available package options.

5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260314 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250319 1g In stock Tianjin, Chengdu Inquiry
Batchno.20251229 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250428 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250114 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: SSC-000334
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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: ≥95%
  • 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 1000623-95-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1000623-95-9 / 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo(3,4-c)pyrrole-1,4(2H,5H)-dione | RefChem:487445

Standard CAS: 1000623-95-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000623-95-9
Multi CAS
No
Molecular Formula
C30H38Br2N2O2S2
Molecular Weight
682.600000
Exact Mass
682.072100
SMILES
CCCCC(CC)CN1C(=C2C(=C(N(C2=O)CC(CC)CCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
InChI
InChI=1S/C30H38Br2N2O2S2/c1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKey
JVVGLKKTAZYUQU-UHFFFAOYSA-N
Synonyms
3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo(3,4-c)pyrrole-1,4(2H,5H)-dione RefChem:487445 890-923-2 1000623-95-9

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
167.92
TPSA
40.62

LogP / Solubility

WLOGP
9.57
MLOGP
8.48
XLogP3
9.9
Consensus LogP
9.32
Log S (ESOL)
-9.37
Class (ESOL)
Insoluble
Log S (Ali)
-12.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.72
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.09

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
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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