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CAS 2413296-69-0 4,4′,4”,4”’-([2,2′-bi(1,3-dithiolylidene)]-4,4′,5,5′-tetrayl)tetraaniline molecular structure lightbox
CAS RN: 2413296-69-0

4,4′,4”,4”’-([2,2′-bi(1,3-dithiolylidene)]-4,4′,5,5′-tetrayl)tetraaniline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260221 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2413296-69-0
  • Purity/Analytical Methods: >99.0%
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2413296-69-0 / 4-[5-(4-aminophenyl)-2-[4,5-bis(4-aminophenyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]aniline

Standard CAS: 2413296-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2413296-69-0
Multi CAS
No
Molecular Formula
C30H24N4S4
Molecular Weight
568.800000
Exact Mass
568.088381
SMILES
C1=CC(=CC=C1C2=C(SC(=C3SC(=C(S3)C4=CC=C(C=C4)N)C5=CC=C(C=C5)N)S2)C6=CC=C(C=C6)N)N
InChI
InChI=1S/C30H24N4S4/c31-21-9-1-17(2-10-21)25-26(18-3-11-22(32)12-4-18)36-29(35-25)30-37-27(19-5-13-23(33)14-6-19)28(38-30)20-7-15-24(34)16-8-20/h1-16H,31-34H2
InChIKey
XKJBXSCILQAQMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
174.44
TPSA
104.08

LogP / Solubility

WLOGP
8.45
MLOGP
7.48
XLogP3
6.3
Consensus LogP
7.41
Log S (ESOL)
-8.9
Class (ESOL)
Insoluble
Log S (Ali)
-10.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.19

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
5.5

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