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Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
147951-36-8 / 4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
Basic Information
CAS
147951-36-8
Multi CAS
No
Molecular Formula
C60H45N3
Molecular Weight
808.000000
Exact Mass
807.361348
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC(=CC(=C4)C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=C(C=C8)N(C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C60H45N3/c1-7-19-52(20-8-1)61(53-21-9-2-10-22-53)58-37-31-46(32-38-58)49-43-50(47-33-39-59(40-34-47)62(54-23-11-3-12-24-54)55-25-13-4-14-26-55)45-51(44-49)48-35-41-60(42-36-48)63(56-27-15-5-16-28-56)57-29-17-6-18-30-57/h1-45H
InChIKey
XVMUGTFNHXHZIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
60
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
266.8
TPSA
9.72
LogP / Solubility
WLOGP
17.1
MLOGP
15.12
XLogP3
16.5
Consensus LogP
16.24
Log S (ESOL)
-15.53
Class (ESOL)
Insoluble
Log S (Ali)
-18.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.54
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)
4.49
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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