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CAS 1380609-13-1 Benzaldehyde, 4,4′-(9H-carbazole-3,6-diyl)bis- molecular structure lightbox
CAS RN: 1380609-13-1

Benzaldehyde, 4,4′-(9H-carbazole-3,6-diyl)bis-

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  • Product code: starshine_CAS1380609-13-1
  • Purity/Analytical Methods: >99.0%
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1380609-13-1 / 4-[6-(4-formylphenyl)-9H-carbazol-3-yl]benzaldehyde

Standard CAS: 1380609-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1380609-13-1
Multi CAS
No
Molecular Formula
C26H17NO2
Molecular Weight
375.400000
Exact Mass
375.125929
SMILES
C1=CC(=CC=C1C=O)C2=CC3=C(C=C2)NC4=C3C=C(C=C4)C5=CC=C(C=C5)C=O
InChI
InChI=1S/C26H17NO2/c28-15-17-1-5-19(6-2-17)21-9-11-25-23(13-21)24-14-22(10-12-26(24)27-25)20-7-3-18(16-29)4-8-20/h1-16,27H
InChIKey
ACSALCRRSHFUNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
117.45
TPSA
49.93

LogP / Solubility

WLOGP
6.28
MLOGP
5.55
XLogP3
5.6
Consensus LogP
5.81
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
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)
-0.55

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
3.5

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