![CAS 1416243-42-9 2-[10-([1,1′-Biphenyl]-4-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5770-jpgcontextbwfzdgvyfhjvb3r8mzqwotd8aw1hz2uvanblz3xoyjkvadg1lzg5mjkymty3ntc3otavqju3nzauanbnfdy4nte3zdrhnzizn2mymzazotzhngvjnzawntfkm2zln2i4ogrlnthjzgq1m2y3yjjhy2zhzdm0mtu2zjy5mda.jpeg)
CAS RN: 1416243-42-9
2-[10-([1,1′-Biphenyl]-4-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: ICTB5770
- Purity/Analytical Methods: >98.0%(HPLC)
1416243-42-9 / 4,4,5,5-tetramethyl-2-[10-(4-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
Basic Information
CAS
1416243-42-9
Multi CAS
No
Molecular Formula
C32H29BO2
Molecular Weight
456.400000
Exact Mass
456.226060
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C=CC=CC3=C(C4=CC=CC=C24)C5=CC=C(C=C5)C6=CC=CC=C6
InChI
InChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-27-16-10-8-14-25(27)29(26-15-9-11-17-28(26)30)24-20-18-23(19-21-24)22-12-6-5-7-13-22/h5-21H,1-4H3
InChIKey
HHEGEOFHHIOQQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
26
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
148.04
TPSA
18.46
LogP / Solubility
WLOGP
7.63
MLOGP
6.74
XLogP3
7.63
Consensus LogP
7.33
Log S (ESOL)
-7.83
Class (ESOL)
Insoluble
Log S (Ali)
-8.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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