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CAS 1395348-26-1 1,3,5-Tris(3′-formylphenyl)benzene molecular structure lightbox
CAS RN: 1395348-26-1

1,3,5-Tris(3′-formylphenyl)benzene

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Batchno.20250615 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1395348-26-1
  • Purity/Analytical Methods: >99.0%
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1395348-26-1 / 3-[3,5-bis(3-formylphenyl)phenyl]benzaldehyde

Standard CAS: 1395348-26-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1395348-26-1
Multi CAS
No
Molecular Formula
C27H18O3
Molecular Weight
390.400000
Exact Mass
390.125594
SMILES
C1=CC(=CC(=C1)C2=CC(=CC(=C2)C3=CC=CC(=C3)C=O)C4=CC=CC(=C4)C=O)C=O
InChI
InChI=1S/C27H18O3/c28-16-19-4-1-7-22(10-19)25-13-26(23-8-2-5-20(11-23)17-29)15-27(14-25)24-9-3-6-21(12-24)18-30/h1-18H
InChIKey
JKEVWAQYDZUIMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
118.91
TPSA
51.21

LogP / Solubility

WLOGP
6.13
MLOGP
5.41
XLogP3
5.2
Consensus LogP
5.58
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-0.75

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
3

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