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CAS 1226860-68-9 PPO21 , 3-(diphenylphosphoryl)-9-(4-(diphenylphosphoryl)ph molecular structure lightbox
CAS RN: 1226860-68-9

PPO21 , 3-(diphenylphosphoryl)-9-(4-(diphenylphosphoryl)ph

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250308 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1226860-68-9
  • Purity/Analytical Methods: >99.0%
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1226860-68-9 / 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole

Standard CAS: 1226860-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226860-68-9
Multi CAS
No
Molecular Formula
C42H31NO2P2
Molecular Weight
643.600000
Exact Mass
643.183003
SMILES
C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=C(C=C3)N4C5=C(C=C(C=C5)P(=O)(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C84
InChI
InChI=1S/C42H31NO2P2/c44-46(33-15-5-1-6-16-33,34-17-7-2-8-18-34)37-27-25-32(26-28-37)43-41-24-14-13-23-39(41)40-31-38(29-30-42(40)43)47(45,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-31H
InChIKey
SLYUKEJWEOFDHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
43
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
199.57
TPSA
39.07

LogP / Solubility

WLOGP
8.06
MLOGP
7.15
XLogP3
9.3
Consensus LogP
8.17
Log S (ESOL)
-9.13
Class (ESOL)
Insoluble
Log S (Ali)
-10.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.38
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)
-0.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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