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CAS 1509939-05-2 IN1537, 7-Bromo-4,4,9,9-tetrahexyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene-2-carbaldehyde molecular structure lightbox
CAS RN: 1509939-05-2

IN1537, 7-Bromo-4,4,9,9-tetrahexyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene-2-carbaldehyde

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250805 100mg In stock Shanghai Inquiry
Batchno.20250216 1g In stock Shanghai Inquiry
Batchno.20260302 250mg In stock Shanghai Inquiry
Batchno.20250414 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1509939-05-2
  • Purity/Analytical Methods: >99.0%
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1509939-05-2 / 15-bromo-9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde

Standard CAS: 1509939-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1509939-05-2
Multi CAS
No
Molecular Formula
C41H57BrOS2
Molecular Weight
709.900000
Exact Mass
708.303420
SMILES
CCCCCCC1(C2=CC3=C(C=C2C4=C1C=C(S4)C=O)C(C5=C3SC(=C5)Br)(CCCCCC)CCCCCC)CCCCCC
InChI
InChI=1S/C41H57BrOS2/c1-5-9-13-17-21-40(22-18-14-10-6-2)33-27-32-34(26-31(33)38-35(40)25-30(29-43)44-38)41(23-19-15-11-7-3,24-20-16-12-8-4)36-28-37(42)45-39(32)36/h25-29H,5-24H2,1-4H3
InChIKey
SPJGAPIDHKQGLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
16
Fraction Csp3
0.63
Rotatable bonds
21
H-bond acceptors
3
Molar refractivity
202.75
TPSA
17.07

LogP / Solubility

WLOGP
14.8
MLOGP
13.08
XLogP3
18
Consensus LogP
15.29
Log S (ESOL)
-12.44
Class (ESOL)
Insoluble
Log S (Ali)
-16.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.08
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)
3.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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