![CAS 137829-79-9 [[(4-tert-Butyl-3,5-dimethyl-1H-pyrrol-2-yl)(4-tert-butyl-3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b4400-jpgcontextbwfzdgvyfhjvb3r8mzu5ndv8aw1hz2uvanblz3xoyjqvagm0lzg5mjkwndkyndc3nzqvqjq0mdauanbnfda5ntiyzti0ztqwzmi2ntm1mde0njq4mdexzdfmogexnwnhzdk2ndu1zde0zjm0yjk0mjzkmwq5owi1zdlimjc.jpeg)
CAS RN: 137829-79-9
[[(4-tert-Butyl-3,5-dimethyl-1H-pyrrol-2-yl)(4-tert-butyl-3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane)
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: ICTB4400
- Purity/Analytical Methods: >98.0%(HPLC)(N)
137829-79-9 / 5,11-ditert-butyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
Basic Information
CAS
137829-79-9
Multi CAS
No
Molecular Formula
C22H33BF2N2
Molecular Weight
374.300000
Exact Mass
374.270486
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)C(C)(C)C)C)C)C)C(C)(C)C)C)(F)F
InChI
InChI=1S/C22H33BF2N2/c1-12-17(21(6,7)8)15(4)26-19(12)14(3)20-13(2)18(22(9,10)11)16(5)27(20)23(26,24)25/h1-11H3
InChIKey
SEHGNHOGQDPQRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
5
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
111.66
TPSA
7.94
LogP / Solubility
WLOGP
6.22
MLOGP
5.49
XLogP3
6.22
Consensus LogP
5.98
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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