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CAS 131660-39-4 Benzaldehyde, 4,4′-[1,4-phenylenebis[(4-Methylphenyl)iMino]]bis- molecular structure lightbox
CAS RN: 131660-39-4

Benzaldehyde, 4,4′-[1,4-phenylenebis[(4-Methylphenyl)iMino]]bis-

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  • Product code: starshine_CAS131660-39-4
  • Purity/Analytical Methods: >99.0%
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131660-39-4 / 4-(N-[4-(N-(4-formylphenyl)-4-methylanilino)phenyl]-4-methylanilino)benzaldehyde

Standard CAS: 131660-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131660-39-4
Multi CAS
No
Molecular Formula
C34H28N2O2
Molecular Weight
496.600000
Exact Mass
496.215078
SMILES
CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C=O)C3=CC=C(C=C3)N(C4=CC=C(C=C4)C)C5=CC=C(C=C5)C=O
InChI
InChI=1S/C34H28N2O2/c1-25-3-11-29(12-4-25)35(31-15-7-27(23-37)8-16-31)33-19-21-34(22-20-33)36(30-13-5-26(2)6-14-30)32-17-9-28(24-38)10-18-32/h3-24H,1-2H3
InChIKey
RZFNNPNUUSTBGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
30
Fraction Csp3
0.06
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
156.06
TPSA
40.62

LogP / Solubility

WLOGP
8.87
MLOGP
7.84
XLogP3
8.1
Consensus LogP
8.27
Log S (ESOL)
-8.56
Class (ESOL)
Insoluble
Log S (Ali)
-10.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.21
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.55

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
5

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