![CAS 1401577-23-8 2-([1,1′:4′,1”-Terphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3874-jpgcontextbwfzdgvyfhjvb3r8mzi4ntb8aw1hz2uvanblz3xozdevadiwlzg5mzi3mjy2njkzndivvdm4nzquanbnfdviywjlnzc2ndc2nje0ymi2ndyxy2q1nmjlmdhmm2e1n2rlnjfhnje5zjbhodc2nzuxmzu2zmmxnwm2otu5nwq.jpeg)
CAS RN: 1401577-23-8
2-([1,1′:4′,1”-Terphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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4 package records1 with current stock1 grade group
- Product code: ICTT3874
- Purity/Analytical Methods: >98.0%(GC)(T)
1401577-23-8 / 4,4,5,5-tetramethyl-2-[3-(4-phenylphenyl)phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
1401577-23-8
Multi CAS
No
Molecular Formula
C24H25BO2
Molecular Weight
356.300000
Exact Mass
356.194760
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H25BO2/c1-23(2)24(3,4)27-25(26-23)22-12-8-11-21(17-22)20-15-13-19(14-16-20)18-9-6-5-7-10-18/h5-17H,1-4H3
InChIKey
NVGRDODNVUQSKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
113.03
TPSA
18.46
LogP / Solubility
WLOGP
5.32
MLOGP
4.7
XLogP3
5.32
Consensus LogP
5.11
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1390584-88-9 2-[5-(2-Ethylhexyl)-2-thienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/e1295-jpgcontextbwfzdgvyfhjvb3r8mzaxoth8aw1hz2uvanblz3xonwevadg2lzg5mza1odywmde0mzgvrteyotuuanbnfdi5zmfjodnlnjdjndbmmtvmmzqxndmxngu1njrmnjjhnjg4mjcxntrhyzy3ytuwztfkzjgyyjnlotg2owqzy2i.jpeg)
![CAS 1385826-84-5 2-([1,1′:3′,1”-Terphenyl]-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3873-jpgcontextbwfzdgvyfhjvb3r8mzmynzl8aw1hz2uvanblz3xon2yvadixlzg5mzi3mjy2mdm4mdyvvdm4nzmuanbnfgriyzrmngi4yzg4yteyngvinmq4mgfjogvmnwq5zduxndhiymmyzjjjzdg0zwe2zddjzmi4mzbln2uyzge5zgi.jpeg)