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CAS 1396201-63-0 (R)-SpiroPAP-Me-Ir molecular structure lightbox
CAS RN: 1396201-63-0

(R)-SpiroPAP-Me-Ir

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2 package records0 with current stock2 grade groups
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Batchno.20251123 100mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1396201-63-0
  • Purity/Analytical Methods: >99.0%
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1396201-63-0 / (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(3-methyl-2-pyridinyl)methyl]-3,3'-spirobi[1,2-dihydroindene]-4-amine;chloro(dihydrido)iridium

Standard CAS: 1396201-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396201-63-0
Multi CAS
No
Molecular Formula
C52H67ClIrN2P
Molecular Weight
978.700000
Exact Mass
978.435960
SMILES
CC1=C(N=CC=C1)CNC2=CC=CC3=C2[C@@]4(CC3)CCC5=C4C(=CC=C5)P(C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C.Cl[IrH2]
InChI
InChI=1S/C52H65N2P.ClH.Ir.2H/c1-34-17-16-26-53-44(34)33-54-43-20-14-18-35-22-24-52(46(35)43)25-23-36-19-15-21-45(47(36)52)55(41-29-37(48(2,3)4)27-38(30-41)49(5,6)7)42-31-39(50(8,9)10)28-40(32-42)51(11,12)13;;;;/h14-21,26-32,54H,22-25,33H2,1-13H3;1H;;;/q;;+1;;/p-1/t52-;;;;/m1..../s1
InChIKey
PBHYFCJJIBYGAE-ZCYYXTSSSA-M

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
30
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
248.76
TPSA
24.92

LogP / Solubility

WLOGP
12.28
MLOGP
10.9
XLogP3
12.28
Consensus LogP
11.82
Log S (ESOL)
-13.64
Class (ESOL)
Insoluble
Log S (Ali)
-16.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.93
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)
0.03

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
7.5

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