![CAS 2042699-72-7 Benzaldehyde, 4-[2,4-bis(4-formylphenyl)-1H-benzimidazol-7-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2042699-72-7.png)
CAS RN: 2042699-72-7
Benzaldehyde, 4-[2,4-bis(4-formylphenyl)-1H-benzimidazol-7-yl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260227 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2042699-72-7
- Purity/Analytical Methods: >99.0%
2042699-72-7 / 4-[2,7-bis(4-formylphenyl)-3H-benzimidazol-4-yl]benzaldehyde
Basic Information
CAS
2042699-72-7
Multi CAS
No
Molecular Formula
C28H18N2O3
Molecular Weight
430.500000
Exact Mass
430.131742
SMILES
C1=CC(=CC=C1C=O)C2=C3C(=C(C=C2)C4=CC=C(C=C4)C=O)N=C(N3)C5=CC=C(C=C5)C=O
InChI
InChI=1S/C28H18N2O3/c31-15-18-1-7-21(8-2-18)24-13-14-25(22-9-3-19(16-32)4-10-22)27-26(24)29-28(30-27)23-11-5-20(17-33)6-12-23/h1-17H,(H,29,30)
InChIKey
NGQOOXODANAVCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
27
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
128.56
TPSA
79.89
LogP / Solubility
WLOGP
6
MLOGP
5.31
XLogP3
4.8
Consensus LogP
5.37
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
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)
-1.08
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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