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CAS 930796-10-4 Chloro[[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](N,N-dimethylbenzylamine)palladium(II)] molecular structure lightbox
CAS RN: 930796-10-4

Chloro[[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](N,N-dimethylbenzylamine)palladium(II)]

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250514 50mg In stock Shanghai Inquiry
  • Product code: ICTC2372
  • Purity/Analytical Methods: >97.0%(T)
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930796-10-4 / [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;N,N-dimethyl-1-phenylmethanamine;chloride

Standard CAS: 930796-10-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
930796-10-4
Multi CAS
Yes
Molecular Formula
C36H48CLN3PD-2
Molecular Weight
664.700000
Exact Mass
663.257160
InChI
InChI=1S/C27H36N2.C9H12N.ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-10(2)8-9-6-4-3-5-7-9;;/h9-16,18-21H,1-8H3;3-6H,8H2,1-2H3;1H;/q;-1;;/p-1
InChIKey
BGNMDPTYDVUDBP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
23
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
167.36
TPSA
13.1

LogP / Solubility

WLOGP
6.39
MLOGP
5.68
XLogP3
6.39
Consensus LogP
6.15
Log S (ESOL)
-7.88
Class (ESOL)
Insoluble
Log S (Ali)
-9.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.25
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)
-2.24

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
4.5

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