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CAS 1439937-07-1 1,3-bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c’]dithiophene-4,8-dione molecular structure lightbox
CAS RN: 1439937-07-1

1,3-bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c’]dithiophene-4,8-dione

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS1439937-07-1
  • Purity/Analytical Methods: >99.0%
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1439937-07-1 / 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

Standard CAS: 1439937-07-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1439937-07-1
Multi CAS
No
Molecular Formula
C50H70Br2O2S4
Molecular Weight
991.200000
Exact Mass
990.260490
SMILES
CCCCC(CC)CC1=C(SC(=C1)C2=C3C(=C(S2)C4=CC(=C(S4)Br)CC(CC)CCCC)C(=O)C5=C(SC(=C5C3=O)CC(CC)CCCC)CC(CC)CCCC)Br
InChI
InChI=1S/C50H70Br2O2S4/c1-9-17-21-31(13-5)25-35-29-39(56-49(35)51)47-43-44(48(58-47)40-30-36(50(52)57-40)26-32(14-6)22-18-10-2)46(54)42-38(28-34(16-8)24-20-12-4)55-37(41(42)45(43)53)27-33(15-7)23-19-11-3/h29-34H,9-28H2,1-8H3
InChIKey
LSIWBHNJIUBWQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
20
Fraction Csp3
0.64
Rotatable bonds
26
H-bond acceptors
6
Molar refractivity
265.57
TPSA
34.14

LogP / Solubility

WLOGP
18.6
MLOGP
16.47
XLogP3
22.1
Consensus LogP
19.06
Log S (ESOL)
-16.24
Class (ESOL)
Insoluble
Log S (Ali)
-21.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.66
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)
4.44

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
7

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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