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CAS 1185885-86-2 2,5-Bis(2-ethylhexyl)-3,6-di(2-thienyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione molecular structure lightbox
CAS RN: 1185885-86-2

2,5-Bis(2-ethylhexyl)-3,6-di(2-thienyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione

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8 package records6 with current stock2 grade groups
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  • Product code: ICTB5432
  • Purity/Analytical Methods: >98.0%(HPLC)
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1185885-86-2 / 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

DTXSID90729354 | 2,5-Bis(2-ethylhexyl)-3,6-di(thiophen-2-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione | 2,5-Bis(2-ethylhexyl)-3,6-di(thiophen-2-yl)-2,5-dihydropyrrolo(3,4-c)pyrrole-1,4-dione

Standard CAS: 1185885-86-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1185885-86-2
Multi CAS
Yes
Molecular Formula
C30H40N2O2S2
Molecular Weight
524.800000
Exact Mass
524.253121
SMILES
CCCCC(CC)CN1C(=C2C(=C(N(C2=O)CC(CC)CCCC)C3=CC=CS3)C1=O)C4=CC=CS4
InChI
InChI=1S/C30H40N2O2S2/c1-5-9-13-21(7-3)19-31-27(23-15-11-17-35-23)25-26(29(31)33)28(24-16-12-18-36-24)32(30(25)34)20-22(8-4)14-10-6-2/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3
InChIKey
BTJNHAWTSFHBBN-UHFFFAOYSA-N
Synonyms
DTXSID90729354 2,5-Bis(2-ethylhexyl)-3,6-di(thiophen-2-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione 2,5-Bis(2-ethylhexyl)-3,6-di(thiophen-2-yl)-2,5-dihydropyrrolo(3,4-c)pyrrole-1,4-dione RefChem:1060038 DTXCID50680098

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
152.52
TPSA
40.62

LogP / Solubility

WLOGP
8.05
MLOGP
7.12
XLogP3
7.9
Consensus LogP
7.69
Log S (ESOL)
-7.45
Class (ESOL)
Insoluble
Log S (Ali)
-9.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.43
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)
-0.21

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
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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