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CAS 175079-12-6 [Pd(dppp)(PhCN)2](BF4)2 molecular structure lightbox
CAS RN: 175079-12-6

[Pd(dppp)(PhCN)2](BF4)2

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260415 250mg / 1g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251222 100mg In stock Shanghai Inquiry
Batchno.20251114 1g In stock Shanghai Inquiry
Batchno.20260314 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS175079-12-6
  • Purity/Analytical Methods: >99.0%
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175079-12-6 / bis(benzonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate

Standard CAS: 175079-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175079-12-6
Multi CAS
No
Molecular Formula
C41H36B2F8N2P2Pd
Molecular Weight
898.700000
Exact Mass
898.144690
SMILES
[B-](F)(F)(F)F.[B-](F)(F)(F)F.C1=CC=C(C=C1)C#N.C1=CC=C(C=C1)C#N.C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Pd+2]
InChI
InChI=1S/C27H26P2.2C7H5N.2BF4.Pd/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;2*8-6-7-4-2-1-3-5-7;2*2-1(3,4)5;/h1-12,14-21H,13,22-23H2;2*1-5H;;;/q;;;2*-1;+2
InChIKey
VCESXCUPOICDRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
36
Fraction Csp3
0.07
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
215.18
TPSA
47.58

LogP / Solubility

WLOGP
11.36
MLOGP
10.08
XLogP3
11.36
Consensus LogP
10.93
Log S (ESOL)
-12.51
Class (ESOL)
Insoluble
Log S (Ali)
-15.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.89
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)
-0.14

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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