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CAS 14647-21-3 Nickel,dibromo[1,2-ethanediylbis[diphenylphosphine-kP]]-, (SP-4-2)- (9CI) molecular structure lightbox
CAS RN: 14647-21-3

Nickel,dibromo[1,2-ethanediylbis[diphenylphosphine-kP]]-, (SP-4-2)- (9CI)

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260623 100mg Out of stock Inquiry
Batchno.20250907 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20250117 1g In stock Shanghai, Chengdu Inquiry
Batchno.20260313 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS14647-21-3
  • Purity/Analytical Methods: >99.0%
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14647-21-3 / dibromonickel;2-diphenylphosphaniumylethyl(diphenyl)phosphanium

Standard CAS: 14647-21-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14647-21-3
Multi CAS
No
Molecular Formula
C26H26Br2NiP2+2
Molecular Weight
618.900000
Exact Mass
617.920940
SMILES
C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Ni](Br)Br
InChI
InChI=1S/C26H24P2.2BrH.Ni/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;;/h1-20H,21-22H2;2*1H;/q;;;+2
InChIKey
AEGMSHMBRVOLMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
7
Molar refractivity
148.52
TPSA
0.0000

LogP / Solubility

WLOGP
6.41
MLOGP
5.69
XLogP3
6.41
Consensus LogP
6.17
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.84
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)
-1.95

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
3

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H350i (100%): May cause cancer by inhalation [Danger Carcinogenicity] H360D (100%): May damage the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P302+P352, P304+P340, P318, P319, P321, P333+P317, P342+P316, P362+P364, P391, P403, P405, and P501

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