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CAS 2056254-18-1 1,3,5-Tris[4-[(E)-2-(2,6-di-tert-butylpyrylium-4-yl)vinyl]phenyl]benzene Tetrafluoroborate molecular structure lightbox
CAS RN: 2056254-18-1

1,3,5-Tris[4-[(E)-2-(2,6-di-tert-butylpyrylium-4-yl)vinyl]phenyl]benzene Tetrafluoroborate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260430 200mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS2056254-18-1
  • Purity/Analytical Methods: >99.0%
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2056254-18-1 / 4-[(E)-2-[4-[3,5-bis[4-[(E)-2-(2,6-ditert-butylpyrylium-4-yl)ethenyl]phenyl]phenyl]phenyl]ethenyl]-2,6-ditert-butylpyrylium tritetrafluoroborate

Standard CAS: 2056254-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2056254-18-1
Multi CAS
No
Molecular Formula
C69H81B3F12O3
Molecular Weight
1218.800000
Exact Mass
1218.627325
SMILES
[B-](F)(F)(F)F.[B-](F)(F)(F)F.[B-](F)(F)(F)F.CC(C1=CC(=CC(=[O+]1)C(C)(C)C)/C=C/C2=CC=C(C=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)/C=C/C5=CC(=[O+]C(=C5)C(C)(C)C)C(C)(C)C)C6=CC=C(C=C6)/C=C/C7=CC(=[O+]C(=C7)C(C)(C)C)C(C)(C)C)(C)C
InChI
InChI=1S/C69H81O3.3BF4/c1-64(2,3)58-37-49(38-59(70-58)65(4,5)6)22-19-46-25-31-52(32-26-46)55-43-56(53-33-27-47(28-34-53)20-23-50-39-60(66(7,8)9)71-61(40-50)67(10,11)12)45-57(44-55)54-35-29-48(30-36-54)21-24-51-41-62(68(13,14)15)72-63(42-51)69(16,17)18;3*2-1(3,4)5/h19-45H,1-18H3;;;/q+3;3*-1/b22-19+,23-20+,24-21+;;;
InChIKey
FJAKUGSXIKDKNH-PSBCWXEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
87
Aromatic heavy atom count
42
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
15
Molar refractivity
341.64
TPSA
33.9

LogP / Solubility

WLOGP
24.51
MLOGP
21.69
XLogP3
24.51
Consensus LogP
23.57
Log S (ESOL)
-22.6
Class (ESOL)
Insoluble
Log S (Ali)
-27.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29
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)
7.24

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
6

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