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CAS 151486-56-5 [[(4-Butyl-3,5-dimethyl-1H-pyrrol-2-yl)(4-butyl-3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane) molecular structure lightbox
CAS RN: 151486-56-5

[[(4-Butyl-3,5-dimethyl-1H-pyrrol-2-yl)(4-butyl-3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane)

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Batch No.PackageAvailabilityInquiry
Batchno.20250207 100mg Out of stock Inquiry
  • Product code: ICTB4489
  • Purity/Analytical Methods: >97.0%(HPLC)
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151486-56-5 / 5,11-dibutyl-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

Standard CAS: 151486-56-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
151486-56-5
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)CCCC)C)C)C)CCCC)C)(F)F
InChI
InChI=1S/C22H33BF2N2/c1-8-10-12-19-14(3)21-16(5)22-15(4)20(13-11-9-2)18(7)27(22)23(24,25)26(21)17(19)6/h8-13H2,1-7H3
InChIKey
XWUUMDJCWNZHAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
5
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
111.65
TPSA
7.94

LogP / Solubility

WLOGP
6.41
MLOGP
5.66
XLogP3
6.41
Consensus LogP
6.16
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
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)
-0.45

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

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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