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CAS 1115023-84-1 2-([1,1′:3′,1”-Terphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1115023-84-1

2-([1,1′:3′,1”-Terphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Product code: SSC-012206
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1115023-84-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1115023-84-1 / 4,4,5,5-tetramethyl-2-[3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane

2-([1,1':3',1''-Terphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 4,4,5,5-tetramethyl-2-[3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane | MFCD28134531

Standard CAS: 1115023-84-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1115023-84-1
Multi CAS
Yes
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=CC(=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H25BO2/c1-23(2)24(3,4)27-25(26-23)22-15-9-14-21(17-22)20-13-8-12-19(16-20)18-10-6-5-7-11-18/h5-17H,1-4H3
InChIKey
JVOFKEAEKBTFCW-UHFFFAOYSA-N
Synonyms
2-([1,1':3',1''-Terphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 4,4,5,5-tetramethyl-2-[3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane MFCD28134531 4,4,5,5-tetraMethyl-2-[1,1' 2-(3-{[1,1'-BIPHENYL]-3-YL}PHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE

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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