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CAS 1798300-46-5 Boronicacid,B,B’-[(1,3,8,10-tetrahydro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-2,9-diyl)di-4,1-phenylene]bis- molecular structure lightbox
CAS RN: 1798300-46-5

Boronicacid,B,B’-[(1,3,8,10-tetrahydro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-2,9-diyl)di-4,1-phenylene]bis-

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250626 1g In stock Shanghai Inquiry
Batchno.20251213 250mg In stock Shanghai, Shandong Inquiry
  • Product code: LINB887217
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1798300-46-5 / [4-[18-(4-boronophenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]boronic acid

Standard CAS: 1798300-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1798300-46-5
Multi CAS
No
Molecular Formula
C36H20B2N2O8
Molecular Weight
630.200000
Exact Mass
630.140576
SMILES
B(C1=CC=C(C=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC=C(C=C9)B(O)O)C2=O)(O)O
InChI
InChI=1S/C36H20B2N2O8/c41-33-25-13-9-21-23-11-15-27-32-28(36(44)40(35(27)43)20-7-3-18(4-8-20)38(47)48)16-12-24(30(23)32)22-10-14-26(31(25)29(21)22)34(42)39(33)19-5-1-17(2-6-19)37(45)46/h1-16,45-48H
InChIKey
LQIGQWJNWGTJBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
32
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
182.47
TPSA
155.68

LogP / Solubility

WLOGP
2.7
MLOGP
2.43
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.48
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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