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CAS 2304444-49-1 Y6 molecular structure lightbox
CAS RN: 2304444-49-1

Y6

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  • Product code: starshine_CAS2304444-49-1
  • Purity/Analytical Methods: >99.0%
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2304444-49-1 / 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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: 2304444-49-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2304444-49-1
Multi CAS
No
Molecular Formula
C82H86F4N8O2S5
Molecular Weight
1451.900000
Exact Mass
1450.541343
SMILES
CCCCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCCCC)C=C9C(=C(C#N)C#N)C1=CC(=C(C=C1C9=O)F)F)CC(CC)CCCC)CC(CC)CCCC)C=C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)F)F
InChI
InChI=1S/C82H86F4N8O2S5/c1-7-13-17-19-21-23-25-27-29-33-51-63(39-57-65(49(41-87)42-88)53-35-59(83)61(85)37-55(53)75(57)95)97-81-73-79(99-77(51)81)67-69-70(92-101-91-69)68-72(71(67)93(73)45-47(11-5)31-15-9-3)94(46-48(12-6)32-16-10-4)74-80(68)100-78-52(34-30-28-26-24-22-20-18-14-8-2)64(98-82(74)78)40-58-66(50(43-89)44-90)54-36-60(84)62(86)38-56(54)76(58)96/h35-40,47-48H,7-34,45-46H2,1-6H3
InChIKey
XJRVXAOYOOOQLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
101
Aromatic heavy atom count
39
Fraction Csp3
0.46
Rotatable bonds
34
H-bond acceptors
15
Molar refractivity
412.04
TPSA
164.94

LogP / Solubility

WLOGP
25.76
MLOGP
22.82
XLogP3
26.9
Consensus LogP
25.16
Log S (ESOL)
-23.11
Class (ESOL)
Insoluble
Log S (Ali)
-30.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-34.56
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)
6.71

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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