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CAS 129265-61-8 [1,1′-Biphenyl]-2-carboxaldehyde, 4′-[9-(2′-formyl[1,1′-biphenyl]-4-yl)-1,10-phenanthrolin-2-yl]- molecular structure lightbox
CAS RN: 129265-61-8

[1,1′-Biphenyl]-2-carboxaldehyde, 4′-[9-(2′-formyl[1,1′-biphenyl]-4-yl)-1,10-phenanthrolin-2-yl]-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS129265-61-8
  • Purity/Analytical Methods: >99.0%
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129265-61-8 / 2-[4-[9-[4-(2-formylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]benzaldehyde

Standard CAS: 129265-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129265-61-8
Multi CAS
No
Molecular Formula
C38H24N2O2
Molecular Weight
540.600000
Exact Mass
540.183778
SMILES
C1=CC=C(C(=C1)C=O)C2=CC=C(C=C2)C3=NC4=C(C=CC5=C4N=C(C=C5)C6=CC=C(C=C6)C7=CC=CC=C7C=O)C=C3
InChI
InChI=1S/C38H24N2O2/c41-23-31-5-1-3-7-33(31)25-9-13-27(14-10-25)35-21-19-29-17-18-30-20-22-36(40-38(30)37(29)39-35)28-15-11-26(12-16-28)34-8-4-2-6-32(34)24-42/h1-24H
InChIKey
BSROCZIOPCIMGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
38
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
169.56
TPSA
59.92

LogP / Solubility

WLOGP
9.08
MLOGP
8.03
XLogP3
8
Consensus LogP
8.37
Log S (ESOL)
-9.18
Class (ESOL)
Insoluble
Log S (Ali)
-10.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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