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CAS 172612-67-8 1,2-Bis(2,4-dimethyl-5-phenyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-1-cyclopentene molecular structure lightbox
CAS RN: 172612-67-8

1,2-Bis(2,4-dimethyl-5-phenyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-1-cyclopentene

  • Product code: SSC-075858
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 172612-67-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

172612-67-8 / 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,4-dimethyl-5-phenylthiophene

Standard CAS: 172612-67-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172612-67-8
Multi CAS
No
Molecular Formula
C29H22F6S2
Molecular Weight
548.600000
Exact Mass
548.106712
SMILES
CC1=C(SC(=C1C2=C(C(C(C2(F)F)(F)F)(F)F)C3=C(SC(=C3C)C4=CC=CC=C4)C)C)C5=CC=CC=C5
InChI
InChI=1S/C29H22F6S2/c1-15-21(17(3)36-25(15)19-11-7-5-8-12-19)23-24(28(32,33)29(34,35)27(23,30)31)22-16(2)26(37-18(22)4)20-13-9-6-10-14-20/h5-14H,1-4H3
InChIKey
DYZAFEDVNIEMEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
140.11
TPSA
56.5000

LogP / Solubility

WLOGP
10.21
MLOGP
9.02
XLogP3
9
Consensus LogP
9.41
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-11.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.18

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

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