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CAS 97654-08-5 Boronic acid,B,B’,B”,B”’-(21H,23H-porphine-5,10,15,20-tetrayltetra-4,1-phenylene)tetrakis- molecular structure lightbox
CAS RN: 97654-08-5

Boronic acid,B,B’,B”,B”’-(21H,23H-porphine-5,10,15,20-tetrayltetra-4,1-phenylene)tetrakis-

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251030 50mg / 100mg / 500mg Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS97654-08-5
  • Purity/Analytical Methods: >99.0%
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97654-08-5 / [4-[10,15,20-tris(4-boronophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]boronic acid

Standard CAS: 97654-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
97654-08-5
Multi CAS
No
Molecular Formula
B4C44H34N4O8
Molecular Weight
790.000000
Exact Mass
790.274885
InChI
InChI=1S/C44H34B4N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,52-60H
InChIKey
DMQYVFRRCQNSEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
44
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
10
Molar refractivity
239.9
TPSA
219.2

LogP / Solubility

WLOGP
2.04
MLOGP
1.87
XLogP3
2.04
Consensus LogP
1.98
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.09

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
10

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