![CAS 1221509-80-3 4′,4”’,4””’-(1,3,5-triazine-2,4,6-triyl)tris(([1,1′-biphenyl]-4-carbaldehyde)) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1221509-80-3.gif)
CAS RN: 1221509-80-3
4′,4”’,4””’-(1,3,5-triazine-2,4,6-triyl)tris(([1,1′-biphenyl]-4-carbaldehyde))
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1221509-80-3
- Purity/Analytical Methods: >99.0%
1221509-80-3 / 4-[4-[4,6-bis[4-(4-formylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzaldehyde
Basic Information
CAS
1221509-80-3
Multi CAS
No
Molecular Formula
C42H27N3O3
Molecular Weight
621.700000
Exact Mass
621.205242
SMILES
C1=CC(=CC=C1C=O)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C=O)C6=CC=C(C=C6)C7=CC=C(C=C7)C=O
InChI
InChI=1S/C42H27N3O3/c46-25-28-1-7-31(8-2-28)34-13-19-37(20-14-34)40-43-41(38-21-15-35(16-22-38)32-9-3-29(26-47)4-10-32)45-42(44-40)39-23-17-36(18-24-39)33-11-5-30(27-48)6-12-33/h1-27H
InChIKey
GDGIVFCQFWIYBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
42
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
188.61
TPSA
89.88
LogP / Solubility
WLOGP
9.31
MLOGP
8.24
XLogP3
8.2
Consensus LogP
8.58
Log S (ESOL)
-9.61
Class (ESOL)
Insoluble
Log S (Ali)
-11.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.51
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)
0.1
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
6
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![CAS 1221714-51-7 4,6-Dichloropyrrolo[2,1-f][1,2,4]triazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1221714-51-7.gif)
