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CAS 1539314-85-6 9,9-Dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluorene-2-carbonitrile molecular structure lightbox
CAS RN: 1539314-85-6

9,9-Dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluorene-2-carbonitrile

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  • Product code: starshine_CAS1539314-85-6
  • Purity/Analytical Methods: >99.0%
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1539314-85-6 / 9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile

Standard CAS: 1539314-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1539314-85-6
Multi CAS
No
Molecular Formula
C22H24BNO2
Molecular Weight
345.200000
Exact Mass
345.190009
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(C3(C)C)C=C(C=C4)C#N
InChI
InChI=1S/C22H24BNO2/c1-20(2)18-11-14(13-24)7-9-16(18)17-10-8-15(12-19(17)20)23-25-21(3,4)22(5,6)26-23/h7-12H,1-6H3
InChIKey
FBEWREHWMQOAHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
104.44
TPSA
42.25

LogP / Solubility

WLOGP
4.16
MLOGP
3.68
XLogP3
4.16
Consensus LogP
4
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

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
3

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