![CAS 2376334-93-7 12,13-bis(2-butyloctyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-dicarbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2376334-93-7.gif)
CAS RN: 2376334-93-7
12,13-bis(2-butyloctyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-dicarbaldehyde
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS2376334-93-7
- Purity/Analytical Methods: >99.0%
2376334-93-7 / 3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
Basic Information
CAS
2376334-93-7
Multi CAS
No
Molecular Formula
C64H98N4S5
Molecular Weight
1083.800000
Exact Mass
1082.639505
SMILES
CCCCCCCCCCCC1=CSC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC=C8CCCCCCCCCCC)CC(CCCC)CCCCCC)CC(CCCC)CCCCCC
InChI
InChI=1S/C64H98N4S5/c1-7-13-19-23-25-27-29-31-35-41-49-45-69-63-57-61(71-59(49)63)51-53-54(66-73-65-53)52-56(55(51)67(57)43-47(37-17-11-5)39-33-21-15-9-3)68(44-48(38-18-12-6)40-34-22-16-10-4)58-62(52)72-60-50(46-70-64(58)60)42-36-32-30-28-26-24-20-14-8-2/h45-48H,7-44H2,1-6H3
InChIKey
RVRJKGNORBXYFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
73
Aromatic heavy atom count
27
Fraction Csp3
0.72
Rotatable bonds
40
H-bond acceptors
9
Molar refractivity
335.35
TPSA
35.64
LogP / Solubility
WLOGP
24.16
MLOGP
21.37
XLogP3
27.2
Consensus LogP
24.24
Log S (ESOL)
-19.41
Class (ESOL)
Insoluble
Log S (Ali)
-25.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-31.56
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
7.82
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
7.5
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