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CAS 474918-36-0 2,2′-(9,9-diphenyl-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) molecular structure lightbox
CAS RN: 474918-36-0

2,2′-(9,9-diphenyl-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)

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  • Product code: starshine_CAS474918-36-0
  • Purity/Analytical Methods: >99.0%
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474918-36-0 / 2-[9,9-diphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 474918-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
474918-36-0
Multi CAS
No
Molecular Formula
B2C37H40O4
Molecular Weight
570.300000
Exact Mass
570.311270
InChI
InChI=1S/C37H40B2O4/c1-33(2)34(3,4)41-38(40-33)27-19-21-29-30-22-20-28(39-42-35(5,6)36(7,8)43-39)24-32(30)37(31(29)23-27,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-24H,1-8H3
InChIKey
NVEUKQLOGUAPEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
175.18
TPSA
36.92

LogP / Solubility

WLOGP
6.65
MLOGP
5.89
XLogP3
6.65
Consensus LogP
6.4
Log S (ESOL)
-7.71
Class (ESOL)
Insoluble
Log S (Ali)
-9.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
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)
-1.48

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
6

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