![CAS 2363716-37-2 4′,5′-bis(4-formylphenyl)-3′,6′-dimethyl-[1,1′:2′,1”-terphenyl]-4,4”-dicarbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2363716-37-2.gif)
CAS RN: 2363716-37-2
4′,5′-bis(4-formylphenyl)-3′,6′-dimethyl-[1,1′:2′,1”-terphenyl]-4,4”-dicarbaldehyde
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2363716-37-2
- Purity/Analytical Methods: >99.0%
2363716-37-2 / 4-[2,4,5-tris(4-formylphenyl)-3,6-dimethylphenyl]benzaldehyde
Basic Information
CAS
2363716-37-2
Multi CAS
No
Molecular Formula
C36H26O4
Molecular Weight
522.600000
Exact Mass
522.183109
SMILES
CC1=C(C(=C(C(=C1C2=CC=C(C=C2)C=O)C3=CC=C(C=C3)C=O)C)C4=CC=C(C=C4)C=O)C5=CC=C(C=C5)C=O
InChI
InChI=1S/C36H26O4/c1-23-33(29-11-3-25(19-37)4-12-29)35(31-15-7-27(21-39)8-16-31)24(2)36(32-17-9-28(22-40)10-18-32)34(23)30-13-5-26(20-38)6-14-30/h3-22H,1-2H3
InChIKey
RTDIOTFWCRETOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
30
Fraction Csp3
0.06
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
159.21
TPSA
68.28
LogP / Solubility
WLOGP
8.22
MLOGP
7.27
XLogP3
7
Consensus LogP
7.5
Log S (ESOL)
-8.29
Class (ESOL)
Insoluble
Log S (Ali)
-9.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.84
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.07
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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