CAS RN: 1140907-91-0
Me4-tert-butyl XPhos-AuCl
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1140907-91-0
- Purity/Analytical Methods: >99.0%
1140907-91-0 / chlorogold;ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
Chloro(2-di-tert-butylphosphino-3,4,5,6-tetramethyl-2',4',6'-triisopropylbiphenyl)gold(I) | SCHEMBL19469285 | MFCD22417231
Basic Information
CAS
1140907-91-0
Multi CAS
No
Molecular Formula
C33H53AuClP
Molecular Weight
713.200000
Exact Mass
712.323911
SMILES
CC1=C(C(=C(C(=C1C)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C)P(C(C)(C)C)C(C)(C)C)C)C.Cl[Au]
InChI
InChI=1S/C33H53P.Au.ClH/c1-19(2)26-17-27(20(3)4)30(28(18-26)21(5)6)29-24(9)22(7)23(8)25(10)31(29)34(32(11,12)13)33(14,15)16;;/h17-21H,1-16H3;;1H/q;+1;/p-1
InChIKey
IVIUDGKUDMXYRK-UHFFFAOYSA-M
Synonyms
Chloro(2-di-tert-butylphosphino-3,4,5,6-tetramethyl-2',4',6'-triisopropylbiphenyl)gold(I)
SCHEMBL19469285
MFCD22417231
SY345966
H37818
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
5
Molar refractivity
165.01
TPSA
0.0000
LogP / Solubility
WLOGP
11.35
MLOGP
10.05
XLogP3
11.35
Consensus LogP
10.92
Log S (ESOL)
-11.33
Class (ESOL)
Insoluble
Log S (Ali)
-13.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.32
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)
0.99
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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