CAS RN: 165320-27-4
N,N-Bis(9,9-dimethyl-9H-fluoren-2-yl)aniline
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTB5045
- Purity/Analytical Methods: >98.0%(N)
165320-27-4 / N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-phenylfluoren-2-amine
Basic Information
CAS
165320-27-4
Multi CAS
No
Molecular Formula
C36H31N
Molecular Weight
477.600000
Exact Mass
477.245650
SMILES
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=CC=C4)C5=CC6=C(C=C5)C7=CC=CC=C7C6(C)C)C
InChI
InChI=1S/C36H31N/c1-35(2)31-16-10-8-14-27(31)29-20-18-25(22-33(29)35)37(24-12-6-5-7-13-24)26-19-21-30-28-15-9-11-17-32(28)36(3,4)34(30)23-26/h5-23H,1-4H3
InChIKey
OZCQPISJVFUHIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
30
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
156.25
TPSA
3.24
LogP / Solubility
WLOGP
9.77
MLOGP
8.63
XLogP3
10.2
Consensus LogP
9.53
Log S (ESOL)
-9.36
Class (ESOL)
Insoluble
Log S (Ali)
-10.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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