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CAS 157410-23-6 [[(3,4,5-Trimethyl-1H-pyrrol-2-yl)(3,4,5-trimethyl-2H-pyrrol-2-ylidene)methyl]carbonitrile](difluoroborane) molecular structure lightbox
CAS RN: 157410-23-6

[[(3,4,5-Trimethyl-1H-pyrrol-2-yl)(3,4,5-trimethyl-2H-pyrrol-2-ylidene)methyl]carbonitrile](difluoroborane)

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  • Product code: ICTT3127
  • Purity/Analytical Methods: >98.0%(GC)
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157410-23-6 / 2,2-difluoro-4,5,6,10,11,12-hexamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-8-carbonitrile

Standard CAS: 157410-23-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
157410-23-6
Multi CAS
No
Molecular Formula
C16H18BF2N3
Molecular Weight
301.100000
Exact Mass
301.156184
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)C)C)C#N)C)C)C)(F)F
InChI
InChI=1S/C16H18BF2N3/c1-8-10(3)15-14(7-20)16-11(4)9(2)13(6)22(16)17(18,19)21(15)12(8)5/h1-6H3
InChIKey
LXNVCQRKLGCOPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.38
H-bond acceptors
2
Molar refractivity
83.86
TPSA
31.73

LogP / Solubility

WLOGP
3.71
MLOGP
3.27
XLogP3
3.71
Consensus LogP
3.56
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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