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CAS 1334547-76-0 Chloro(2-{bis[3,5-bis(trifluoromethyl)phenyl]phosphino}-3,6-dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl)gold(I) molecular structure lightbox
CAS RN: 1334547-76-0

Chloro(2-{bis[3,5-bis(trifluoromethyl)phenyl]phosphino}-3,6-dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl)gold(I)

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250608 100mg In stock Tianjin Inquiry
Batchno.20251101 1g Out of stock Inquiry
Batchno.20260415 250mg In stock Shenzhen Inquiry
Batchno.20260514 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1334547-76-0
  • Purity/Analytical Methods: >99.0%
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1334547-76-0 / bis[3,5-bis(trifluoromethyl)phenyl]-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;chlorogold

Standard CAS: 1334547-76-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1334547-76-0
Multi CAS
No
Molecular Formula
C39H37AuClF12O2P
Molecular Weight
1029.100000
Exact Mass
1028.169378
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)OC)OC)C(C)C.Cl[Au]
InChI
InChI=1S/C39H37F12O2P.Au.ClH/c1-19(2)22-11-29(20(3)4)33(30(12-22)21(5)6)34-31(52-7)9-10-32(53-8)35(34)54(27-15-23(36(40,41)42)13-24(16-27)37(43,44)45)28-17-25(38(46,47)48)14-26(18-28)39(49,50)51;;/h9-21H,1-8H3;;1H/q;+1;/p-1
InChIKey
KULLQYGMPDHKQB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
191.82
TPSA
18.46

LogP / Solubility

WLOGP
13.26
MLOGP
11.77
XLogP3
13.26
Consensus LogP
12.76
Log S (ESOL)
-14.3
Class (ESOL)
Insoluble
Log S (Ali)
-17.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.44
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)
0.42

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
4.5

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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