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CAS 1622996-30-8 5-(4-(1,2,2-Triphenylvinyl)phenyl)thiophene-2-carbaldehyde molecular structure lightbox
CAS RN: 1622996-30-8

5-(4-(1,2,2-Triphenylvinyl)phenyl)thiophene-2-carbaldehyde

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260118 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260110 250mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20260105 5g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
  • Product code: starshine_CAS1622996-30-8
  • Purity/Analytical Methods: >99.0%
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1622996-30-8 / 5-[4-(1,2,2-triphenylethenyl)phenyl]thiophene-2-carbaldehyde

Standard CAS: 1622996-30-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1622996-30-8
Multi CAS
No
Molecular Formula
C31H22OS
Molecular Weight
442.600000
Exact Mass
442.139136
SMILES
C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(S4)C=O)C5=CC=CC=C5
InChI
InChI=1S/C31H22OS/c32-22-28-20-21-29(33-28)23-16-18-27(19-17-23)31(26-14-8-3-9-15-26)30(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-22H
InChIKey
VWXDCDDOJPOFDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
29
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
139.49
TPSA
17.07

LogP / Solubility

WLOGP
8.24
MLOGP
7.28
XLogP3
9.1
Consensus LogP
8.21
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-9.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.09
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)
0.43

Drug-likeness / Medicinal Chemistry

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

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