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CAS 2030105-85-0 [4′,4”’,4””’-Nitrilotris[([1,1′-biphenyl]-3,5-dicarbaldehyde)]] molecular structure lightbox
CAS RN: 2030105-85-0

[4′,4”’,4””’-Nitrilotris[([1,1′-biphenyl]-3,5-dicarbaldehyde)]]

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2030105-85-0
  • Purity/Analytical Methods: >99.0%
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2030105-85-0 / 5-[4-[4-(3,5-diformylphenyl)-N-[4-(3,5-diformylphenyl)phenyl]anilino]phenyl]benzene-1,3-dicarbaldehyde

Standard CAS: 2030105-85-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2030105-85-0
Multi CAS
No
Molecular Formula
C42H27NO6
Molecular Weight
641.700000
Exact Mass
641.183838
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C=O)C=O)N(C3=CC=C(C=C3)C4=CC(=CC(=C4)C=O)C=O)C5=CC=C(C=C5)C6=CC(=CC(=C6)C=O)C=O
InChI
InChI=1S/C42H27NO6/c44-22-28-13-29(23-45)17-37(16-28)34-1-7-40(8-2-34)43(41-9-3-35(4-10-41)38-18-30(24-46)14-31(19-38)25-47)42-11-5-36(6-12-42)39-20-32(26-48)15-33(21-39)27-49/h1-27H
InChIKey
UUNJVMSIRCHZEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
36
Rotatable bonds
12
H-bond acceptors
7
Molar refractivity
189.76
TPSA
105.66

LogP / Solubility

WLOGP
9.03
MLOGP
8
XLogP3
6.8
Consensus LogP
7.94
Log S (ESOL)
-9.26
Class (ESOL)
Insoluble
Log S (Ali)
-11.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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