CAS RN: 1116499-73-0
3,3”-Di(9H-carbazol-9-yl)-1,1′:3′,1”-terphenyl
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250412 | 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTD4904
- Purity/Analytical Methods: >97.0%(HPLC)(N)
1116499-73-0 / 9-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]carbazole
3,3''-Di(9H-carbazol-9-yl)-1,1':3',1''-terphenyl | 9-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]carbazole | 3,3''-Di(9H-carbazol-9-yl)-1,1'
Basic Information
CAS
1116499-73-0
Multi CAS
No
Molecular Formula
C42H28N2
Molecular Weight
560.700000
Exact Mass
560.225249
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=CC(=C4)C5=CC(=CC=C5)C6=CC(=CC=C6)N7C8=CC=CC=C8C9=CC=CC=C97
InChI
InChI=1S/C42H28N2/c1-5-22-39-35(18-1)36-19-2-6-23-40(36)43(39)33-16-10-14-31(27-33)29-12-9-13-30(26-29)32-15-11-17-34(28-32)44-41-24-7-3-20-37(41)38-21-4-8-25-42(38)44/h1-28H
InChIKey
KBYUHVUTGQEAEK-UHFFFAOYSA-N
Synonyms
3,3''-Di(9H-carbazol-9-yl)-1,1':3',1''-terphenyl
9-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]carbazole
3,3''-Di(9H-carbazol-9-yl)-1,1'
MFCD28976164
9-{3-[3'-(9H-carbazol-9-yl)-[1,1'-biphenyl]-3-yl]phenyl}-9H-carbazole
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
185.99
TPSA
9.86
LogP / Solubility
WLOGP
11.21
MLOGP
9.91
XLogP3
11.3
Consensus LogP
10.81
Log S (ESOL)
-10.86
Class (ESOL)
Insoluble
Log S (Ali)
-12.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.09
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)
1.82
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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