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CAS 131032-66-1 Benzonitrile,4,4′-(1,3,6,8-tetrahydro-1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7-diyl)bis-(9CI) molecular structure lightbox
CAS RN: 131032-66-1

Benzonitrile,4,4′-(1,3,6,8-tetrahydro-1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7-diyl)bis-(9CI)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260104 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS131032-66-1
  • Purity/Analytical Methods: >99.0%
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131032-66-1 / 4-[13-(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzonitrile

Standard CAS: 131032-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131032-66-1
Multi CAS
No
Molecular Formula
C28H12N4O4
Molecular Weight
468.400000
Exact Mass
468.085855
SMILES
C1=CC(=CC=C1C#N)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=C(C=C6)C#N)C2=O
InChI
InChI=1S/C28H12N4O4/c29-13-15-1-5-17(6-2-15)31-25(33)19-9-11-21-24-22(12-10-20(23(19)24)26(31)34)28(36)32(27(21)35)18-7-3-16(14-30)4-8-18/h1-12H
InChIKey
FHTXGAPJJRWQLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
22
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
128.54
TPSA
122.34

LogP / Solubility

WLOGP
4.18
MLOGP
3.71
XLogP3
3.7
Consensus LogP
3.86
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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