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CAS 1905395-21-2 (ethene-1,1,2,2-tetrayltetrakis(benzene-4,1-diyl))tetraboronic acid molecular structure lightbox
CAS RN: 1905395-21-2

(ethene-1,1,2,2-tetrayltetrakis(benzene-4,1-diyl))tetraboronic acid

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260524 100mg In stock Shanghai, Shandong Inquiry
Batchno.20250606 500mg In stock Shandong Inquiry
  • Product code: LINE887560
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1905395-21-2 / [4-[1,2,2-tris(4-boronophenyl)ethenyl]phenyl]boronic acid

Standard CAS: 1905395-21-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1905395-21-2
Multi CAS
No
Molecular Formula
C26H24B4O8
Molecular Weight
507.700000
Exact Mass
508.184338
SMILES
B(C1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)B(O)O)C3=CC=C(C=C3)B(O)O)C4=CC=C(C=C4)B(O)O)(O)O
InChI
InChI=1S/C26H24B4O8/c31-27(32)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)28(33)34)26(19-5-13-23(14-6-19)29(35)36)20-7-15-24(16-8-20)30(37)38/h1-16,31-38H
InChIKey
VVGLYAVPCBSDDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
8
Molar refractivity
150.09
TPSA
161.84

LogP / Solubility

WLOGP
-2.59
MLOGP
-2.24
XLogP3
-2.59
Consensus LogP
-2.47
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.65

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
4.5

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