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CAS 1254062-39-9 9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole polymer with 4,7-bis(5-bromo-2-thienyl)-2-octyl-2H-benzotriazole molecular structure lightbox
CAS RN: 1254062-39-9

9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole polymer with 4,7-bis(5-bromo-2-thienyl)-2-octyl-2H-benzotriazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250901 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1254062-39-9
  • Purity/Analytical Methods: >99.0%
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1254062-39-9 / 4,7-bis(5-bromothiophen-2-yl)-2-octylbenzotriazole

Standard CAS: 1254062-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1254062-39-9
Multi CAS
No
Molecular Formula
C22H23Br2N3S2
Molecular Weight
553.400000
Exact Mass
552.967970
SMILES
CCCCCCCCN1N=C2C(=CC=C(C2=N1)C3=CC=C(S3)Br)C4=CC=C(S4)Br
InChI
InChI=1S/C22H23Br2N3S2/c1-2-3-4-5-6-7-14-27-25-21-15(17-10-12-19(23)28-17)8-9-16(22(21)26-27)18-11-13-20(24)29-18/h8-13H,2-7,14H2,1H3
InChIKey
KPXJKVVGOPZOPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
19
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
132.93
TPSA
30.71

LogP / Solubility

WLOGP
8.77
MLOGP
7.76
XLogP3
9.8
Consensus LogP
8.78
Log S (ESOL)
-8.69
Class (ESOL)
Insoluble
Log S (Ali)
-10.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.62
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)
0.13

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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