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CAS 206886-03-5 DPFL-TPD , N,N’-Bis-(3-Methylphenyl)- N,N’-bis(phenyl)- 9,9-d molecular structure lightbox
CAS RN: 206886-03-5

DPFL-TPD , N,N’-Bis-(3-Methylphenyl)- N,N’-bis(phenyl)- 9,9-d

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  • Product code: starshine_CAS206886-03-5
  • Purity/Analytical Methods: >99.0%
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206886-03-5 / 2-N,2-N-bis(3-methylphenyl)-7-N,7-N,9,9-tetraphenylfluorene-2,7-diamine

Standard CAS: 206886-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206886-03-5
Multi CAS
No
Molecular Formula
C51H40N2
Molecular Weight
680.900000
Exact Mass
680.319149
SMILES
CC1=CC(=CC=C1)N(C2=CC3=C(C=C2)C4=C(C3(C5=CC=CC=C5)C6=CC=CC=C6)C=C(C=C4)N(C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC(=C9)C
InChI
InChI=1S/C51H40N2/c1-37-17-15-27-43(33-37)53(44-28-16-18-38(2)34-44)46-30-32-48-47-31-29-45(52(41-23-11-5-12-24-41)42-25-13-6-14-26-42)35-49(47)51(50(48)36-46,39-19-7-3-8-20-39)40-21-9-4-10-22-40/h3-36H,1-2H3
InChIKey
VEHGMVYUZWNCKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
48
Fraction Csp3
0.06
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
222.59
TPSA
6.48

LogP / Solubility

WLOGP
13.61
MLOGP
12.03
XLogP3
13.9
Consensus LogP
13.18
Log S (ESOL)
-12.78
Class (ESOL)
Insoluble
Log S (Ali)
-14.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.34
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)
2.79

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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