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CAS 2598965-39-8 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2598965-39-8

INDEX NAME NOT YET ASSIGNED

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  • Purity/Analytical Methods: >99.0%
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2598965-39-8 / 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile

Standard CAS: 2598965-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2598965-39-8
Multi CAS
No
Molecular Formula
C86H94Cl4N8O2S5
Molecular Weight
1573.900000
Exact Mass
1572.482791
SMILES
CCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCC)/C=C/9\C(=O)C1=CC(=C(C=C1C9=C(C#N)C#N)Cl)Cl)CC(CCCCCC)CCCC)CC(CCCCCC)CCCC)/C=C/1\C(=O)C2=CC(=C(C=C2C1=C(C#N)C#N)Cl)Cl
InChI
InChI=1S/C86H94Cl4N8O2S5/c1-7-13-19-23-25-27-31-37-55-67(43-61-69(53(45-91)46-92)57-39-63(87)65(89)41-59(57)79(61)99)101-85-77-83(103-81(55)85)71-73-74(96-105-95-73)72-76(75(71)97(77)49-51(33-17-11-5)35-29-21-15-9-3)98(50-52(34-18-12-6)36-30-22-16-10-4)78-84(72)104-82-56(38-32-28-26-24-20-14-8-2)68(102-86(78)82)44-62-70(54(47-93)48-94)58-40-64(88)66(90)42-60(58)80(62)100/h39-44,51-52H,7-38,49-50H2,1-6H3/b61-43-,62-44-
InChIKey
PDDSFKXFIQTCTE-ZANQYWCJSA-N

Computed Properties

Structural Parameters

Heavy atom count
105
Aromatic heavy atom count
39
Fraction Csp3
0.49
Rotatable bonds
38
H-bond acceptors
15
Molar refractivity
450.71
TPSA
164.94

LogP / Solubility

WLOGP
29.37
MLOGP
26.01
XLogP3
31.1
Consensus LogP
28.83
Log S (ESOL)
-25.87
Class (ESOL)
Insoluble
Log S (Ali)
-33.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-38.83
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)
8.53

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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