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CAS 122605-42-9 2,2′-bis(dibenzo[d,f][1,3,2]dioxaphosphepin-6-yloxy)-1,1′-biphenyl molecular structure lightbox
CAS RN: 122605-42-9

2,2′-bis(dibenzo[d,f][1,3,2]dioxaphosphepin-6-yloxy)-1,1′-biphenyl

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260313 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS122605-42-9
  • Purity/Analytical Methods: >99.0%
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122605-42-9 / 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyphenyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine

Standard CAS: 122605-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122605-42-9
Multi CAS
No
Molecular Formula
C36H24O6P2
Molecular Weight
614.500000
Exact Mass
614.104812
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3OP(O2)OC4=CC=CC=C4C5=CC=CC=C5OP6OC7=CC=CC=C7C8=CC=CC=C8O6
InChI
InChI=1S/C36H24O6P2/c1-7-19-31-25(13-1)26-14-2-8-20-32(26)38-43(37-31)41-35-23-11-5-17-29(35)30-18-6-12-24-36(30)42-44-39-33-21-9-3-15-27(33)28-16-4-10-22-34(28)40-44/h1-24H
InChIKey
IPQAVPSRFZSTFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
42
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
176.57
TPSA
71.02

LogP / Solubility

WLOGP
12.24
MLOGP
10.82
XLogP3
10.1
Consensus LogP
11.05
Log S (ESOL)
-11.74
Class (ESOL)
Insoluble
Log S (Ali)
-13.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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