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CAS 1246015-42-8 1,3,5-tris (terephthalate) -benzene molecular structure lightbox
CAS RN: 1246015-42-8

1,3,5-tris (terephthalate) -benzene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250419 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1246015-42-8
  • Purity/Analytical Methods: >99.0%
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1246015-42-8 / 4-[4-[4-[3,5-bis[4-[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzoic acid

Standard CAS: 1246015-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246015-42-8
Multi CAS
No
Molecular Formula
C63H42O6
Molecular Weight
895.000000
Exact Mass
894.298139
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C8=CC=C(C=C8)C9=CC=C(C=C9)C(=O)O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C63H42O6/c64-61(65)55-31-25-49(26-32-55)43-7-1-40(2-8-43)46-13-19-52(20-14-46)58-37-59(53-21-15-47(16-22-53)41-3-9-44(10-4-41)50-27-33-56(34-28-50)62(66)67)39-60(38-58)54-23-17-48(18-24-54)42-5-11-45(12-6-42)51-29-35-57(36-30-51)63(68)69/h1-39H,(H,64,65)(H,66,67)(H,68,69)
InChIKey
MVFJFTIMRFORTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
60
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
3
Molar refractivity
276.24
TPSA
111.9

LogP / Solubility

WLOGP
15.78
MLOGP
13.97
XLogP3
15.1
Consensus LogP
14.95
Log S (ESOL)
-15.18
Class (ESOL)
Insoluble
Log S (Ali)
-18.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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