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CAS 120085-99-6 2,9-bis[p-(formyl)phenyl]-1,10-phenanthroline molecular structure lightbox
CAS RN: 120085-99-6

2,9-bis[p-(formyl)phenyl]-1,10-phenanthroline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260509 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
  • Product code: starshine_CAS120085-99-6
  • Purity/Analytical Methods: >99.0%
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120085-99-6 / 4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde

4,4'-(1,10-phenanthroline-2,9-diyl)dibenzaldehyde | 4,4-(1,10-Phenanthroline-2,9-diyl)bis[benzaldehyde] | 2,9-bis[p-(formyl)phenyl]-1,10-phenanthroline

Standard CAS: 120085-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120085-99-6
Multi CAS
No
Molecular Formula
C26H16N2O2
Molecular Weight
388.400000
Exact Mass
388.121178
SMILES
C1=CC2=C(C3=C1C=CC(=N3)C4=CC=C(C=C4)C=O)N=C(C=C2)C5=CC=C(C=C5)C=O
InChI
InChI=1S/C26H16N2O2/c29-15-17-1-5-19(6-2-17)23-13-11-21-9-10-22-12-14-24(28-26(22)25(21)27-23)20-7-3-18(16-30)4-8-20/h1-16H
InChIKey
UGTIDCSATIABNJ-UHFFFAOYSA-N
Synonyms
4,4'-(1,10-phenanthroline-2,9-diyl)dibenzaldehyde 4,4-(1,10-Phenanthroline-2,9-diyl)bis[benzaldehyde] 2,9-bis[p-(formyl)phenyl]-1,10-phenanthroline 2,9-bis(4-formylphenyl)-1,10-phenanthroline 4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
26
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
118.69
TPSA
59.92

LogP / Solubility

WLOGP
5.74
MLOGP
5.08
XLogP3
4.7
Consensus LogP
5.17
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
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)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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