CAS RN: 604785-54-8
4,4′-Bis(9H-carbazol-9-yl)-2,2′-dimethylbiphenyl
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTB4910
- Purity/Analytical Methods: >98.0%(HPLC)(N)
604785-54-8 / 9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]carbazole
Basic Information
CAS
604785-54-8
Multi CAS
Yes
Molecular Formula
C38H28N2
Molecular Weight
512.600000
Exact Mass
512.225249
InChI
InChI=1S/C38H28N2/c1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40/h3-24H,1-2H3
InChIKey
LTUJKAYZIMMJEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
38
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
170.03
TPSA
9.86
LogP / Solubility
WLOGP
10.16
MLOGP
8.98
XLogP3
10.4
Consensus LogP
9.85
Log S (ESOL)
-9.93
Class (ESOL)
Insoluble
Log S (Ali)
-11.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.79
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)
1.37
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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