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CAS 1612891-29-8 Palladium, [1,3-bis[2,6-bis(1-ethylpropyl)phenyl]-4,5-dichloro-1,3-dihydro-2H-imidazol-2-ylidene]dichloro(2-methylpyridine)-, (SP-4-1)- molecular structure lightbox
CAS RN: 1612891-29-8

Palladium, [1,3-bis[2,6-bis(1-ethylpropyl)phenyl]-4,5-dichloro-1,3-dihydro-2H-imidazol-2-ylidene]dichloro(2-methylpyridine)-, (SP-4-1)-

  • Product code: SSC-068948
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1612891-29-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 3 In Stock Shenzhen Inquiry
0.1g >97% 2 In Stock Hong Kong Inquiry
0.25g >97% 2 In Stock Beijing Inquiry
5g >97% 2 In Stock Shanghai Inquiry
10g >97% 2 In Stock Hong Kong Inquiry

1612891-29-8 / 4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazole;2-methylpyridine;palladium(2+);dichloride

Standard CAS: 1612891-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1612891-29-8
Multi CAS
No
Molecular Formula
C41H59Cl4N3Pd
Molecular Weight
842.200000
Exact Mass
841.246840
SMILES
CCC(CC)C1=C(C(=CC=C1)C(CC)CC)N2CN(C(=C2Cl)Cl)C3=C(C=CC=C3C(CC)CC)C(CC)CC.CC1=CC=CC=N1.[Cl-].[Cl-].[Pd+2]
InChI
InChI=1S/C35H52Cl2N2.C6H7N.2ClH.Pd/c1-9-24(10-2)28-19-17-20-29(25(11-3)12-4)32(28)38-23-39(35(37)34(38)36)33-30(26(13-5)14-6)21-18-22-31(33)27(15-7)16-8;1-6-4-2-3-5-7-6;;;/h17-22,24-27H,9-16,23H2,1-8H3;2-5H,1H3;2*1H;/q;;;;+2/p-2
InChIKey
VDQXLBXSBYEUCB-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
18
Fraction Csp3
0.54
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
203.71
TPSA
19.37

LogP / Solubility

WLOGP
7.58
MLOGP
6.75
XLogP3
7.58
Consensus LogP
7.3
Log S (ESOL)
-9.19
Class (ESOL)
Insoluble
Log S (Ali)
-11.94
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)
-2.47

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
4.5

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