CAS RN: 2377615-30-8
4,4′,4”,4”’,4””,4””’-(triphenylene-2,3,6,7,10,11-hexayl)hexabenzaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260222 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2377615-30-8
- Purity/Analytical Methods: >99.0%
2377615-30-8 / 4-[3,6,7,10,11-pentakis(4-formylphenyl)triphenylen-2-yl]benzaldehyde
Basic Information
CAS
2377615-30-8
Multi CAS
No
Molecular Formula
C60H36O6
Molecular Weight
852.900000
Exact Mass
852.251189
SMILES
C1=CC(=CC=C1C=O)C2=C(C=C3C(=C2)C4=CC(=C(C=C4C5=CC(=C(C=C35)C6=CC=C(C=C6)C=O)C7=CC=C(C=C7)C=O)C8=CC=C(C=C8)C=O)C9=CC=C(C=C9)C=O)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C60H36O6/c61-31-37-1-13-43(14-2-37)49-25-55-56(26-50(49)44-15-3-38(32-62)4-16-44)58-28-52(46-19-7-40(34-64)8-20-46)54(48-23-11-42(36-66)12-24-48)30-60(58)59-29-53(47-21-9-41(35-65)10-22-47)51(27-57(55)59)45-17-5-39(33-63)6-18-45/h1-36H
InChIKey
RXKDNNMSUIILDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
54
Rotatable bonds
12
H-bond acceptors
6
Molar refractivity
263.9
TPSA
102.42
LogP / Solubility
WLOGP
14.02
MLOGP
12.42
XLogP3
11.4
Consensus LogP
12.61
Log S (ESOL)
-13.78
Class (ESOL)
Insoluble
Log S (Ali)
-16.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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