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CAS 903592-98-3 [1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene]triphenylphosphine Nickel(II) Dichloride molecular structure lightbox
CAS RN: 903592-98-3

[1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene]triphenylphosphine Nickel(II) Dichloride

  • Product code: SSC-202858
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 903592-98-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

903592-98-3 / [1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene]triphenylphosphine Nickel(II) Dichloride

Standard CAS: 903592-98-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
903592-98-3
Multi CAS
Yes
Molecular Formula
C45H51CL2N2NIP
Molecular Weight
780.500000
Exact Mass
778.252034
InChI
InChI=1S/C27H36N2.C18H15P.2ClH.Ni/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h9-16,18-21H,1-8H3;1-15H;2*1H;/q;;;;+2/p-2
InChIKey
XUCKJLSIVJAEQS-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
30
Fraction Csp3
0.27
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
223.43
TPSA
6.48

LogP / Solubility

WLOGP
12.8
MLOGP
11.33
XLogP3
12.8
Consensus LogP
12.31
Log S (ESOL)
-12.58
Class (ESOL)
Insoluble
Log S (Ali)
-15.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.43
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)
1.6

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
5.5

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