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CAS 1044598-80-2 2,5-Di(2-C6C10)-3,6-di(thiophen-2-yl)-diketopyrrolopyrrole molecular structure lightbox
CAS RN: 1044598-80-2

2,5-Di(2-C6C10)-3,6-di(thiophen-2-yl)-diketopyrrolopyrrole

Product Availability

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260511 100mg In stock Inquiry
Batchno.20250318 500mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251123 100mg Out of stock Inquiry
Batchno.20260613 500mg In stock Shanghai Inquiry
  • Product code: SSC-006218
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1044598-80-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 2 In Stock Beijing Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry
0.1g -- 1 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g -- 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1044598-80-2 / 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-Bis(2-hexyldecyl)-3,6-di(2-thienyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | 2,5-Di(2-C6C10)-3,6-di(thiophen-2-yl)-diketopyrrolopyrrole | MFCD29923947

Standard CAS: 1044598-80-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1044598-80-2
Multi CAS
Yes
Molecular Formula
C46H72N2O2S2
Molecular Weight
749.200000
Exact Mass
748.503522
SMILES
CCCCCCCCC(CCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCC)CCCCCCCC)C3=CC=CS3)C1=O)C4=CC=CS4
InChI
InChI=1S/C46H72N2O2S2/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-47-43(39-31-25-33-51-39)41-42(45(47)49)44(40-32-26-34-52-40)48(46(41)50)36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-34,37-38H,5-24,27-30,35-36H2,1-4H3
InChIKey
ILGXCBVXJXFCGR-UHFFFAOYSA-N
Synonyms
2,5-Bis(2-hexyldecyl)-3,6-di(2-thienyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione 2,5-Di(2-C6C10)-3,6-di(thiophen-2-yl)-diketopyrrolopyrrole MFCD29923947 2,5-bis(2-hexyldecyl)-3,6-di(thiophen-2-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione ILGXCBVXJXFCGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
10
Fraction Csp3
0.7
Rotatable bonds
30
H-bond acceptors
4
Molar refractivity
226.39
TPSA
40.62

LogP / Solubility

WLOGP
14.29
MLOGP
12.64
XLogP3
16.5
Consensus LogP
14.48
Log S (ESOL)
-11.65
Class (ESOL)
Insoluble
Log S (Ali)
-16.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.99
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)
2.86

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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