CAS RN: 1418483-59-6
(S)-SpiroPAP-Me-Ir
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250308 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1418483-59-6
- Purity/Analytical Methods: >99.0%
1418483-59-6 / [(3S)-4'-bis(3,5-ditert-butylphenyl)phosphaniumyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-[(3-methyl-2-pyridinyl)methyl]azanide;chloro(dihydrido)iridium
Basic Information
CAS
1418483-59-6
Multi CAS
No
Molecular Formula
C52H67ClIrN2P
Molecular Weight
978.700000
Exact Mass
978.435960
SMILES
CC1=C(N=CC=C1)C[N-]C2=CC=CC3=C2[C@]4(CC3)CCC5=C4C(=CC=C5)[PH+](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/C52H64N2P.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;;;;/h14-21,26-32H,22-25,33H2,1-13H3;1H;;;/q-1;;+1;;/t52-;;;;/m0..../s1
InChIKey
WOPBJABIVGWVDU-IUKTUPIYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
30
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
249.55
TPSA
26.99
LogP / Solubility
WLOGP
12.61
MLOGP
11.19
XLogP3
12.61
Consensus LogP
12.14
Log S (ESOL)
-13.84
Class (ESOL)
Insoluble
Log S (Ali)
-16.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.2
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)
0.26
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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