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CAS 1594113-05-9 cis-[2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl](2-methylphenyl)nickel(II) chloride molecular structure lightbox
CAS RN: 1594113-05-9

cis-[2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl](2-methylphenyl)nickel(II) chloride

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250116 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260301 1g In stock Shanghai Inquiry
Batchno.20260323 250mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20260331 5g In stock Shanghai Inquiry
  • Product code: SSC-067401
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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: ≥95%
  • 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 1594113-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1594113-05-9 / chloronickel;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methylbenzene

Standard CAS: 1594113-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1594113-05-9
Multi CAS
No
Molecular Formula
C51H39ClNiP2-
Molecular Weight
807.900000
Exact Mass
806.156895
SMILES
CC1=CC=CC=[C-]1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8.Cl[Ni]
InChI
InChI=1S/C44H32P2.C7H7.ClH.Ni/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-7-5-3-2-4-6-7;;/h1-32H;2-5H,1H3;1H;/q;-1;;+1/p-1
InChIKey
BDNFRUZOTUFTCF-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
50
Fraction Csp3
0.02
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
240.17
TPSA
0.0000

LogP / Solubility

WLOGP
11.66
MLOGP
10.33
XLogP3
11.66
Consensus LogP
11.22
Log S (ESOL)
-12.41
Class (ESOL)
Insoluble
Log S (Ali)
-14.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.43
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.63

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

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