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CAS 70592-06-2 1-methyl-4-(1,2,2-triphenylethenyl)benzene molecular structure lightbox
CAS RN: 70592-06-2

1-methyl-4-(1,2,2-triphenylethenyl)benzene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250828 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS70592-06-2
  • Purity/Analytical Methods: >99.0%
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70592-06-2 / 1-methyl-4-(1,2,2-triphenylethenyl)benzene

Standard CAS: 70592-06-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70592-06-2
Multi CAS
No
Molecular Formula
C27H22
Molecular Weight
346.500000
Exact Mass
346.172151
InChI
InChI=1S/C27H22/c1-21-17-19-25(20-18-21)27(24-15-9-4-10-16-24)26(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-20H,1H3
InChIKey
CNZZQDOFHHSVMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
4
Molar refractivity
115.52
TPSA
0.0000

LogP / Solubility

WLOGP
7
MLOGP
6.18
XLogP3
8.3
Consensus LogP
7.16
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-7.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
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
No
Log Kp (skin permeation)
0.14

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

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