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CAS 1391764-82-1 IN1532, 4,8-Bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b’]difuran molecular structure lightbox
CAS RN: 1391764-82-1

IN1532, 4,8-Bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b’]difuran

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250407 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391764-82-1
  • Purity/Analytical Methods: >99.0%
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1391764-82-1 / 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]furo[2,3-f][1]benzofuran

Standard CAS: 1391764-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391764-82-1
Multi CAS
No
Molecular Formula
C34H42O2S2
Molecular Weight
546.800000
Exact Mass
546.262623
SMILES
CCCCC(CC)CC1=CC=C(S1)C2=C3C=COC3=C(C4=C2OC=C4)C5=CC=C(S5)CC(CC)CCCC
InChI
InChI=1S/C34H42O2S2/c1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKey
QCIHRXJIZWVWIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
22
Fraction Csp3
0.47
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
166.63
TPSA
26.28

LogP / Solubility

WLOGP
12.15
MLOGP
10.74
XLogP3
13
Consensus LogP
11.96
Log S (ESOL)
-10.39
Class (ESOL)
Insoluble
Log S (Ali)
-12.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.98
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)
2.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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