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CAS 1821433-54-8 N,N’-Bis(2-ethylhexyl)-6,6′-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindigo molecular structure lightbox
CAS RN: 1821433-54-8

N,N’-Bis(2-ethylhexyl)-6,6′-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindigo

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Batchno.20260211 100mg Out of stock Inquiry
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  • Product code: ICTB5993
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1821433-54-8 / (3Z)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one

Standard CAS: 1821433-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821433-54-8
Multi CAS
No
Molecular Formula
C44H64B2N2O6
Molecular Weight
738.600000
Exact Mass
738.495048
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)/C(=C/4\C5=C(C=C(C=C5)B6OC(C(O6)(C)C)(C)C)N(C4=O)CC(CC)CCCC)/C(=O)N3CC(CC)CCCC
InChI
InChI=1S/C44H64B2N2O6/c1-13-17-19-29(15-3)27-47-35-25-31(45-51-41(5,6)42(7,8)52-45)21-23-33(35)37(39(47)49)38-34-24-22-32(46-53-43(9,10)44(11,12)54-46)26-36(34)48(40(38)50)28-30(16-4)20-18-14-2/h21-26,29-30H,13-20,27-28H2,1-12H3/b38-37-
InChIKey
GXHAQPUYIWIYPF-DTTHWBISSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
14
H-bond acceptors
6
Molar refractivity
222.45
TPSA
77.54

LogP / Solubility

WLOGP
8.32
MLOGP
7.39
XLogP3
8.32
Consensus LogP
8.01
Log S (ESOL)
-8.9
Class (ESOL)
Insoluble
Log S (Ali)
-11.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.05
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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