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CAS 1190991-33-3 tBuXphos AuNTf2 molecular structure lightbox
CAS RN: 1190991-33-3

tBuXphos AuNTf2

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250701 100mg In stock Shanghai Inquiry
Batchno.20260426 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250604 1g In stock Shenzhen Inquiry
Batchno.20250831 250mg In stock Shenzhen Inquiry
  • Product code: starshine_CAS1190991-33-3
  • Purity/Analytical Methods: >99.0%
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1190991-33-3 / bis(trifluoromethylsulfonyl)azanide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;gold(1+)

(2-Di-tert-butylphosphino-2',4',6'- triisopropylbiphenyl)gold(I) bis(trifluoromethanesulfonyl)imide | H40786

Standard CAS: 1190991-33-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1190991-33-3
Multi CAS
Yes
Molecular Formula
C31H46AuF6NO4PS2+
Molecular Weight
902.800000
Exact Mass
902.217577
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2[PH+](C(C)(C)C)C(C)(C)C)C(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.[Au+]
InChI
InChI=1S/C29H45P.C2F6NO4S2.Au/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h13-21H,1-12H3;;/q;-1;+1/p+1
InChIKey
XKIXXRYIUXNNCZ-UHFFFAOYSA-O
Synonyms
(2-Di-tert-butylphosphino-2',4',6'- triisopropylbiphenyl)gold(I) bis(trifluoromethanesulfonyl)imide H40786

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
174.91
TPSA
82.38

LogP / Solubility

WLOGP
10.22
MLOGP
9.08
XLogP3
10.22
Consensus LogP
9.84
Log S (ESOL)
-11.61
Class (ESOL)
Insoluble
Log S (Ali)
-14.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.97

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

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