CAS RN: 1846598-27-3
2,4,5,6-Tetrakis(diphenylamino)isophthalonitrile
- Product code: SSC-085368
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 5g, 1g, 10g, 25g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | >95% | 2 In Stock | Shanghai | Inquiry |
| 5g | >95% | 2 In Stock | Shenzhen | Inquiry |
| 1g | >95% | 1 In Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Beijing | Inquiry |
| 25g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
1846598-27-3 / 2,4,5,6-tetrakis(N-phenylanilino)benzene-1,3-dicarbonitrile
Basic Information
CAS
1846598-27-3
Multi CAS
No
Molecular Formula
C56H40N6
Molecular Weight
797.000000
Exact Mass
796.331445
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=C(C(=C(C(=C3C#N)N(C4=CC=CC=C4)C5=CC=CC=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)N(C8=CC=CC=C8)C9=CC=CC=C9)C#N
InChI
InChI=1S/C56H40N6/c57-41-51-53(59(43-25-9-1-10-26-43)44-27-11-2-12-28-44)52(42-58)55(61(47-33-17-5-18-34-47)48-35-19-6-20-36-48)56(62(49-37-21-7-22-38-49)50-39-23-8-24-40-50)54(51)60(45-29-13-3-14-30-45)46-31-15-4-16-32-46/h1-40H
InChIKey
ZOMQCVKHGOMNER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
54
Rotatable bonds
12
H-bond acceptors
6
Molar refractivity
254.6
TPSA
60.54
LogP / Solubility
WLOGP
15.31
MLOGP
13.54
XLogP3
14.3
Consensus LogP
14.38
Log S (ESOL)
-14.28
Class (ESOL)
Insoluble
Log S (Ali)
-17.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.99
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)
3.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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