![CAS 1569900-74-8 4,4′,4”,4”’-([1,1′-biphenyl]-3,3′,5,5′-tetrayltetrakis(ethyne-2,1-diyl))tetrabenzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1569900-74-8.gif)
CAS RN: 1569900-74-8
4,4′,4”,4”’-([1,1′-biphenyl]-3,3′,5,5′-tetrayltetrakis(ethyne-2,1-diyl))tetrabenzoic acid
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1569900-74-8
- Purity/Analytical Methods: >99.0%
1569900-74-8 / 4-[2-[3-[3,5-bis[2-(4-carboxyphenyl)ethynyl]phenyl]-5-[2-(4-carboxyphenyl)ethynyl]phenyl]ethynyl]benzoic acid
Basic Information
CAS
1569900-74-8
Multi CAS
No
Molecular Formula
C48H26O8
Molecular Weight
730.700000
Exact Mass
730.162768
SMILES
C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C3=CC(=CC(=C3)C#CC4=CC=C(C=C4)C(=O)O)C#CC5=CC=C(C=C5)C(=O)O)C#CC6=CC=C(C=C6)C(=O)O)C(=O)O
InChI
InChI=1S/C48H26O8/c49-45(50)39-17-9-31(10-18-39)1-5-35-25-36(6-2-32-11-19-40(20-12-32)46(51)52)28-43(27-35)44-29-37(7-3-33-13-21-41(22-14-33)47(53)54)26-38(30-44)8-4-34-15-23-42(24-16-34)48(55)56/h9-30H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKey
HVWAJJAMCRZUIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
209.4
TPSA
149.2
LogP / Solubility
WLOGP
7.75
MLOGP
6.88
XLogP3
9.7
Consensus LogP
8.11
Log S (ESOL)
-9.4
Class (ESOL)
Insoluble
Log S (Ali)
-11.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.44
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)
-1.68
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
5.5
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