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CAS 684216-81-7 Benzoic acid, 4,4′,4”,4”’,4””,4””’-(1,2,3,4,5,6-benzenehexaylhexa-2,1-ethynediyl)hexakis- (9CI) molecular structure lightbox
CAS RN: 684216-81-7

Benzoic acid, 4,4′,4”,4”’,4””,4””’-(1,2,3,4,5,6-benzenehexaylhexa-2,1-ethynediyl)hexakis- (9CI)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS684216-81-7
  • Purity/Analytical Methods: >99.0%
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684216-81-7 / 4-[2-[2,3,4,5,6-pentakis[2-(4-carboxyphenyl)ethynyl]phenyl]ethynyl]benzoic acid

Standard CAS: 684216-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
684216-81-7
Multi CAS
No
Molecular Formula
C60H30O12
Molecular Weight
942.900000
Exact Mass
942.173726
InChI
InChI=1S/C60H30O12/c61-55(62)43-19-1-37(2-20-43)13-31-49-50(32-14-38-3-21-44(22-4-38)56(63)64)52(34-16-40-7-25-46(26-8-40)58(67)68)54(36-18-42-11-29-48(30-12-42)60(71)72)53(35-17-41-9-27-47(28-10-41)59(69)70)51(49)33-15-39-5-23-45(24-6-39)57(65)66/h1-12,19-30H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKey
UHHBELIXTNSPBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
42
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
6
Molar refractivity
262.73
TPSA
223.8

LogP / Solubility

WLOGP
8.27
MLOGP
7.37
XLogP3
11.2
Consensus LogP
8.95
Log S (ESOL)
-10.93
Class (ESOL)
Insoluble
Log S (Ali)
-13.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.38
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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