CAS RN: 76727-11-2
6,13-Diphenylpentacene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260314 | 250mg | Out of stock | Inquiry |
- Product code: ICTD4469
- Purity/Analytical Methods: >95.0%(HPLC)
76727-11-2 / 6,13-diphenylpentacene
Basic Information
CAS
76727-11-2
Multi CAS
No
Molecular Formula
C34H22
Molecular Weight
430.500000
Exact Mass
430.172151
InChI
InChI=1S/C34H22/c1-3-11-23(12-4-1)33-29-19-25-15-7-9-17-27(25)21-31(29)34(24-13-5-2-6-14-24)32-22-28-18-10-8-16-26(28)20-30(32)33/h1-22H
InChIKey
PFCSVQKCECNEAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
34
Rotatable bonds
2
Molar refractivity
147.34
TPSA
0.0000
LogP / Solubility
WLOGP
9.63
MLOGP
8.51
XLogP3
10.1
Consensus LogP
9.41
Log S (ESOL)
-9.19
Class (ESOL)
Insoluble
Log S (Ali)
-10.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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