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CAS 2389125-23-7 Y6-BO molecular structure lightbox
CAS RN: 2389125-23-7

Y6-BO

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  • Product code: starshine_CAS2389125-23-7
  • Purity/Analytical Methods: >99.0%
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2389125-23-7 / 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

Standard CAS: 2389125-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2389125-23-7
Multi CAS
No
Molecular Formula
C90H102F4N8O2S5
Molecular Weight
1564.200000
Exact Mass
1562.666543
SMILES
CCCCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCCCC)/C=C/9\C(=O)C1=CC(=C(C=C1C9=C(C#N)C#N)F)F)CC(CCCCCC)CCCC)CC(CCCCCC)CCCC)/C=C/1\C(=O)C2=CC(=C(C=C2C1=C(C#N)C#N)F)F
InChI
InChI=1S/C88H98F4N8O2S5/c1-7-13-19-23-25-27-29-31-35-41-57-69(47-63-71(53(49-93)50-94)59-43-65(89)67(91)45-61(59)81(63)101)103-87-79-85(105-83(57)87)73-75-76(98-107-97-75)74-78(77(73)99(79)55(37-17-11-5)39-33-21-15-9-3)100(56(38-18-12-6)40-34-22-16-10-4)80-86(74)106-84-58(42-36-32-30-28-26-24-20-14-8-2)70(104-88(80)84)48-64-72(54(51-95)52-96)60-44-66(90)68(92)46-62(60)82(64)102/h43-48,55-56H,7-42H2,1-6H3/b63-47-,64-48-
InChIKey
OMTZIDGQFHVACW-MRCAHAJBSA-N

Computed Properties

Structural Parameters

Heavy atom count
109
Aromatic heavy atom count
39
Fraction Csp3
0.51
Rotatable bonds
42
H-bond acceptors
15
Molar refractivity
448.97
TPSA
164.94

LogP / Solubility

WLOGP
28.88
MLOGP
25.58
XLogP3
31.2
Consensus LogP
28.55
Log S (ESOL)
-25.22
Class (ESOL)
Insoluble
Log S (Ali)
-33.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-38.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
8.24

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
9.5

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