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CAS 771563-20-3 1,3,2-Dioxaborolane, 2,2′-[9,9-bis(3,6,9,12-tetraoxatridec-1-yl)-9H-fluorene-2,7-diyl]bis[4,4,5,5-tetramethyl- molecular structure lightbox
CAS RN: 771563-20-3

1,3,2-Dioxaborolane, 2,2′-[9,9-bis(3,6,9,12-tetraoxatridec-1-yl)-9H-fluorene-2,7-diyl]bis[4,4,5,5-tetramethyl-

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  • Product code: starshine_CAS771563-20-3
  • Purity/Analytical Methods: >99.0%
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771563-20-3 / 2-[9,9-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-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: 771563-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
771563-20-3
Multi CAS
No
Molecular Formula
B2C43H68O12
Molecular Weight
798.600000
Exact Mass
798.489688
InChI
InChI=1S/C43H68B2O12/c1-39(2)40(3,4)55-44(54-39)33-11-13-35-36-14-12-34(45-56-41(5,6)42(7,8)57-45)32-38(36)43(37(35)31-33,15-17-48-23-25-52-29-27-50-21-19-46-9)16-18-49-24-26-53-30-28-51-22-20-47-10/h11-14,31-32H,15-30H2,1-10H3
InChIKey
OBEFIPWLBAKGGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
12
Fraction Csp3
0.72
Rotatable bonds
26
H-bond acceptors
12
Molar refractivity
221.99
TPSA
110.76

LogP / Solubility

WLOGP
4.72
MLOGP
4.23
XLogP3
4.72
Consensus LogP
4.56
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-9.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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