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CAS 1072067-44-7 Ir[dFppy]2(dtbbpy)PF6 molecular structure lightbox
CAS RN: 1072067-44-7

Ir[dFppy]2(dtbbpy)PF6

Product Availability

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251231 100mg In stock Inquiry
Batchno.20250205 1g In stock Inquiry
Batchno.20250504 500mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250817 100mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250827 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250807 250mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251029 5g In stock Shanghai Inquiry
  • Product code: SSC-008684
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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: 0.25g, 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 1072067-44-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1072067-44-7 / 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);hexafluorophosphate

iridium(3+) ion bis(3,5-difluoro-2-(pyridin-2-yl)benzen-1-ide) 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine hexafluoro-lambda5-phosphanuide | RefChem:791276 | 820-928-7

Standard CAS: 1072067-44-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072067-44-7
Multi CAS
Yes
Molecular Formula
C40H36F10IrN4P
Molecular Weight
985.900000
Exact Mass
986.214710
SMILES
CC(C)(C)C1=CC(=NC=C1)C2=NC=CC(=C2)C(C)(C)C.C1=CC=NC(=C1)C2=C(C=C(C=[C-]2)F)F.C1=CC=NC(=C1)C2=C(C=C(C=[C-]2)F)F.F[P-](F)(F)(F)(F)F.[Ir+3]
InChI
InChI=1S/C18H24N2.2C11H6F2N.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7(2,3,4,5)6;/h7-12H,1-6H3;2*1-4,6-7H;;/q;3*-1;+3
InChIKey
YTFMVASKFDAIDY-UHFFFAOYSA-N
Synonyms
iridium(3+) ion bis(3,5-difluoro-2-(pyridin-2-yl)benzen-1-ide) 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine hexafluoro-lambda5-phosphanuide RefChem:791276 820-928-7 MFCD31657504 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);hexafluorophosphate

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
36
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
195.29
TPSA
51.56

LogP / Solubility

WLOGP
13.77
MLOGP
12.21
XLogP3
13.77
Consensus LogP
13.25
Log S (ESOL)
-14.91
Class (ESOL)
Insoluble
Log S (Ali)
-17.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.86
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)
1.04

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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