![CAS 1412448-63-5 2,5-Bis(2-decyltetradecyl)-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5996-jpgcontextbwfzdgvyfhjvb3r8mzm4mtr8aw1hz2uvanblz3xom2qvadmylzg5mjkymjywnjm5mdivqju5otyuanbnfgq1mjgwmge1yjmwzgm5mtq4mzrlmmnhmzjhzdu2y2mxnmu0nju4zwuzowuwntljztdlnje3ztgymmrizjk0owu.jpeg)
CAS RN: 1412448-63-5
2,5-Bis(2-decyltetradecyl)-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: ICTB5996
- Purity/Analytical Methods: >95.0%(HPLC)
1412448-63-5 / 2,5-bis(2-decyltetradecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
Basic Information
CAS
1412448-63-5
Multi CAS
No
Molecular Formula
C74H126B2N2O6S2
Molecular Weight
1225.600000
Exact Mass
1224.924342
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CCCCCCCCCC)CCCCCCCCCCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChI
InChI=1S/C74H126B2N2O6S2/c1-13-17-21-25-29-33-35-39-43-47-51-59(49-45-41-37-31-27-23-19-15-3)57-77-67(61-53-55-63(85-61)75-81-71(5,6)72(7,8)82-75)65-66(69(77)79)68(62-54-56-64(86-62)76-83-73(9,10)74(11,12)84-76)78(70(65)80)58-60(50-46-42-38-32-28-24-20-16-4)52-48-44-40-36-34-30-26-22-18-14-2/h53-56,59-60H,13-52,57-58H2,1-12H3
InChIKey
OACOTGVCIKVIPW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
86
Aromatic heavy atom count
10
Fraction Csp3
0.81
Rotatable bonds
48
H-bond acceptors
8
Molar refractivity
371.69
TPSA
77.54
LogP / Solubility
WLOGP
21.13
MLOGP
18.72
XLogP3
21.13
Consensus LogP
20.33
Log S (ESOL)
-17.67
Class (ESOL)
Insoluble
Log S (Ali)
-24.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-30.92
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)
4.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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