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CAS 152140-65-3 (R,R)-ANDEN-Phenyl Trost Ligand,(+)-(11R,12R)Bis[2′-(diphenylphosphino)benzamido]-9,10-dihydro-9,10-ethanoanthracene, (11R,12R)-N,N′-(9,10-Dihydro-9,10-ethanoanthracene-11,12-diyl)bis[2-(diphenylphosp molecular structure lightbox
CAS RN: 152140-65-3

(R,R)-ANDEN-Phenyl Trost Ligand,(+)-(11R,12R)Bis[2′-(diphenylphosphino)benzamido]-9,10-dihydro-9,10-ethanoanthracene, (11R,12R)-N,N′-(9,10-Dihydro-9,10-ethanoanthracene-11,12-diyl)bis[2-(diphenylphosp

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250830 100mg In stock Shanghai Inquiry
Batchno.20250321 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS152140-65-3
  • Purity/Analytical Methods: >99.0%
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152140-65-3 / 2-diphenylphosphanyl-N-[(15R,16R)-16-[(2-diphenylphosphanylbenzoyl)amino]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzamide

Standard CAS: 152140-65-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152140-65-3
Multi CAS
No
Molecular Formula
C54H42N2O2P2
Molecular Weight
812.900000
Exact Mass
812.272153
SMILES
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3C(=O)N[C@H]4[C@@H](C5C6=CC=CC=C6C4C7=CC=CC=C57)NC(=O)C8=CC=CC=C8P(C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C54H42N2O2P2/c57-53(45-33-17-19-35-47(45)59(37-21-5-1-6-22-37)38-23-7-2-8-24-38)55-51-49-41-29-13-15-31-43(41)50(44-32-16-14-30-42(44)49)52(51)56-54(58)46-34-18-20-36-48(46)60(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-36,49-52H,(H,55,57)(H,56,58)/t49?,50?,51-,52-/m1/s1
InChIKey
BEKZNCOFLFMFHP-VSTSRGMYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
48
Fraction Csp3
0.07
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
249.37
TPSA
58.2

LogP / Solubility

WLOGP
8.39
MLOGP
7.46
XLogP3
10.7
Consensus LogP
8.85
Log S (ESOL)
-10.1
Class (ESOL)
Insoluble
Log S (Ali)
-12.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.11
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.72

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
10

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