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CAS 1149373-93-2 4-[2-(2,6-Difluoro-4-pentylphenyl)ethynyl]-4′-propyl-1,1′-biphenyl molecular structure lightbox
CAS RN: 1149373-93-2

4-[2-(2,6-Difluoro-4-pentylphenyl)ethynyl]-4′-propyl-1,1′-biphenyl

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250717 100g Out of stock Inquiry
Batchno.20260506 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250512 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260102 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1149373-93-2
  • Purity/Analytical Methods: >99.0%
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1149373-93-2 / 1,3-difluoro-5-pentyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene

4-[2-(2,6-Difluoro-4-pentylphenyl)ethynyl]-4'-propyl-1,1'-biphenyl | 1,1'-Biphenyl, 4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-4'-propyl- | 1,3-difluoro-5-pentyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene

Standard CAS: 1149373-93-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1149373-93-2
Multi CAS
No
Molecular Formula
C28H28F2
Molecular Weight
402.500000
Exact Mass
402.215907
SMILES
CCCCCC1=CC(=C(C(=C1)F)C#CC2=CC=C(C=C2)C3=CC=C(C=C3)CCC)F
InChI
InChI=1S/C28H28F2/c1-3-5-6-8-23-19-27(29)26(28(30)20-23)18-13-22-11-16-25(17-12-22)24-14-9-21(7-4-2)10-15-24/h9-12,14-17,19-20H,3-8H2,1-2H3
InChIKey
YJTVTGHPLYVLAX-UHFFFAOYSA-N
Synonyms
4-[2-(2,6-Difluoro-4-pentylphenyl)ethynyl]-4'-propyl-1,1'-biphenyl 1,1'-Biphenyl, 4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-4'-propyl- 1,3-difluoro-5-pentyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene 3B5dFPa SCHEMBL8755397

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
121.44
TPSA
0.0000

LogP / Solubility

WLOGP
7.72
MLOGP
6.82
XLogP3
9.5
Consensus LogP
8.01
Log S (ESOL)
-7.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
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)
0.3

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
2.5

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