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 | Shenzhen | Inquiry |
65121-93-9 / zinc;bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);tetrachloride
Basic Information
CAS
65121-93-9
Multi CAS
Yes
Molecular Formula
C62H84CL4N6ZN
Molecular Weight
1120.600000
Exact Mass
1118.477349
InChI
InChI=1S/2C31H42N3.4ClH.Zn/c2*1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;;;;;/h2*13-24H,7-12H2,1-6H3;4*1H;/q2*+1;;;;;+2/p-4
InChIKey
XUWDIINZFOKJSR-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
73
Aromatic heavy atom count
24
Fraction Csp3
0.39
Rotatable bonds
20
H-bond acceptors
4
Molar refractivity
301.31
TPSA
18.98
LogP / Solubility
WLOGP
1.61
MLOGP
1.53
XLogP3
1.61
Consensus LogP
1.58
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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- CAS RN: 3521-06-0
- Product Code: ICTP0598
- Purity/Analytical method: >90.0%(HPLC)
