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CAS 1416368-06-3 N,N’-Bis(2,6-bis(diphenylMethyl)-4-Methoxyphenyl)iMidazol-2-ylidene, Min. 98% IPr*OMe molecular structure lightbox
CAS RN: 1416368-06-3

N,N’-Bis(2,6-bis(diphenylMethyl)-4-Methoxyphenyl)iMidazol-2-ylidene, Min. 98% IPr*OMe

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Batch No.PackageAvailabilityInquiry
Batchno.20260513 1g Out of stock Inquiry
  • Product code: starshine_CAS1416368-06-3
  • Purity/Analytical Methods: >99.0%
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1416368-06-3 / 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide

Standard CAS: 1416368-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416368-06-3
Multi CAS
No
Molecular Formula
C69H56N2O2
Molecular Weight
945.200000
Exact Mass
944.434179
SMILES
COC1=CC(=C(C(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3)N4C=C[N+](=[C-]4)C5=C(C=C(C=C5C(C6=CC=CC=C6)C7=CC=CC=C7)OC)C(C8=CC=CC=C8)C9=CC=CC=C9)C(C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C69H56N2O2/c1-72-58-45-60(64(50-27-11-3-12-28-50)51-29-13-4-14-30-51)68(61(46-58)65(52-31-15-5-16-32-52)53-33-17-6-18-34-53)70-43-44-71(49-70)69-62(66(54-35-19-7-20-36-54)55-37-21-8-22-38-55)47-59(73-2)48-63(69)67(56-39-23-9-24-40-56)57-41-25-10-26-42-57/h3-48,64-67H,1-2H3
InChIKey
TUAZIUOIITZCAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
65
Fraction Csp3
0.09
Rotatable bonds
16
H-bond acceptors
3
Molar refractivity
294.56
TPSA
27.27

LogP / Solubility

WLOGP
15.29
MLOGP
13.55
XLogP3
16.9
Consensus LogP
15.25
Log S (ESOL)
-14.94
Class (ESOL)
Insoluble
Log S (Ali)
-18.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.42
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)
2.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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