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CAS 1260685-63-9 3,6-Bis(5-broMothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione molecular structure lightbox
CAS RN: 1260685-63-9

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

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250401 100mg In stock Shanghai Inquiry
Batchno.20260526 1g In stock Shanghai Inquiry
Batchno.20251231 250mg In stock Shanghai Inquiry
Batchno.20251106 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1260685-63-9
  • Purity/Analytical Methods: >99.0%
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1260685-63-9 / 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 1260685-63-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1260685-63-9
Multi CAS
No
Molecular Formula
C54H86Br2N2O2S2
Molecular Weight
1019.200000
Exact Mass
1018.447700
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
InChI
InChI=1S/C54H86Br2N2O2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-57-51(45-37-39-47(55)61-45)49-50(53(57)59)52(46-38-40-48(56)62-46)58(54(49)60)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3
InChIKey
MULORLONPRJAON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
10
Fraction Csp3
0.74
Rotatable bonds
38
H-bond acceptors
4
Molar refractivity
278.72
TPSA
40.62

LogP / Solubility

WLOGP
18.94
MLOGP
16.76
XLogP3
22.9
Consensus LogP
19.53
Log S (ESOL)
-15.7
Class (ESOL)
Insoluble
Log S (Ali)
-21.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.56
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)
4.51

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

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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