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CAS 205327-13-5 4,4′-(Diphenylsilanediyl)bis(N,N-diphenylaniline) molecular structure lightbox
CAS RN: 205327-13-5

4,4′-(Diphenylsilanediyl)bis(N,N-diphenylaniline)

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  • Product code: starshine_CAS205327-13-5
  • Purity/Analytical Methods: >99.0%
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205327-13-5 / 4-[diphenyl-[4-(N-phenylanilino)phenyl]silyl]-N,N-diphenylaniline

Standard CAS: 205327-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205327-13-5
Multi CAS
No
Molecular Formula
C48H38N2Si
Molecular Weight
670.900000
Exact Mass
670.280426
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)N(C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C48H38N2Si/c1-7-19-39(20-8-1)49(40-21-9-2-10-22-40)43-31-35-47(36-32-43)51(45-27-15-5-16-28-45,46-29-17-6-18-30-46)48-37-33-44(34-38-48)50(41-23-11-3-12-24-41)42-25-13-4-14-26-42/h1-38H
InChIKey
OOIDMENPSANKCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
48
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
219.42
TPSA
6.48

LogP / Solubility

WLOGP
10
MLOGP
8.86
XLogP3
10
Consensus LogP
9.62
Log S (ESOL)
-10.34
Class (ESOL)
Insoluble
Log S (Ali)
-12.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.52
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)
0.29

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
6.5

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