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CAS 1206875-64-0 4. 2,2′-(9,9-bis(4-hexylphenyl)-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) molecular structure lightbox
CAS RN: 1206875-64-0

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

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  • Product code: starshine_CAS1206875-64-0
  • Purity/Analytical Methods: >99.0%
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1206875-64-0 / 2-[9,9-bis(4-hexylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1,3,2-Dioxaborolane, 2,2'-[9,9-bis(4-hexylphenyl)-9H-fluorene-2,7-diyl]bis[4,4,5,5-tetramethyl- | 2,2'-(9,9-BIS(4-HEXYLPHENYL)-9H-FLUORENE-2,7-DIYL)BIS(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE) | 2-[9,9-bis(4-hexylphenyl)-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: 1206875-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1206875-64-0
Multi CAS
No
Molecular Formula
C49H64B2O4
Molecular Weight
738.700000
Exact Mass
738.499071
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(C3(C5=CC=C(C=C5)CCCCCC)C6=CC=C(C=C6)CCCCCC)C=C(C=C4)B7OC(C(O7)(C)C)(C)C
InChI
InChI=1S/C49H64B2O4/c1-11-13-15-17-19-35-21-25-37(26-22-35)49(38-27-23-36(24-28-38)20-18-16-14-12-2)43-33-39(50-52-45(3,4)46(5,6)53-50)29-31-41(43)42-32-30-40(34-44(42)49)51-54-47(7,8)48(9,10)55-51/h21-34H,11-20H2,1-10H3
InChIKey
WXDPLENQWWVZEC-UHFFFAOYSA-N
Synonyms
1,3,2-Dioxaborolane, 2,2'-[9,9-bis(4-hexylphenyl)-9H-fluorene-2,7-diyl]bis[4,4,5,5-tetramethyl- 2,2'-(9,9-BIS(4-HEXYLPHENYL)-9H-FLUORENE-2,7-DIYL)BIS(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE) 2-[9,9-bis(4-hexylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane SCHEMBL2341239 C49H64B2O4

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
24
Fraction Csp3
0.51
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
230.87
TPSA
36.92

LogP / Solubility

WLOGP
10.89
MLOGP
9.65
XLogP3
10.89
Consensus LogP
10.48
Log S (ESOL)
-10.68
Class (ESOL)
Insoluble
Log S (Ali)
-13.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.18
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)
0.51

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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