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CAS 2097998-59-7 3,9-bis(2-methylene-((3-(1,1-dicyanomethylene)-6,7-difluoro)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d’]-s-indaceno[1,2-b:5,6-b’]dithiophene molecular structure lightbox
CAS RN: 2097998-59-7

3,9-bis(2-methylene-((3-(1,1-dicyanomethylene)-6,7-difluoro)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d’]-s-indaceno[1,2-b:5,6-b’]dithiophene

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250824 100mg In stock Shanghai Inquiry
Batchno.20251001 10mg In stock Shanghai Inquiry
Batchno.20260207 1g Out of stock Inquiry
Batchno.20260511 250mg In stock Shenzhen Inquiry
Batchno.20250221 25mg In stock Shanghai Inquiry
Batchno.20260701 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2097998-59-7
  • Purity/Analytical Methods: >99.0%
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2097998-59-7 / 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

Standard CAS: 2097998-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2097998-59-7
Multi CAS
No
Molecular Formula
C94H78F4N4O2S4
Molecular Weight
1499.900000
Exact Mass
1499.497730
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)/C=C\7/C(=C(C#N)C#N)C8=CC(=C(C=C8C7=O)F)F)C(C9=C4SC1=C9SC(=C1)/C=C\1/C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)F)F)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C94H78F4N4O2S4/c1-5-9-13-17-21-55-25-33-61(34-26-55)93(62-35-27-56(28-36-62)22-18-14-10-6-2)75-45-72-76(46-71(75)89-85(93)91-81(107-89)43-65(105-91)41-73-83(59(51-99)52-100)67-47-77(95)79(97)49-69(67)87(73)103)94(63-37-29-57(30-38-63)23-19-15-11-7-3,64-39-31-58(32-40-64)24-20-16-12-8-4)86-90(72)108-82-44-66(106-92(82)86)42-74-84(60(53-101)54-102)68-48-78(96)80(98)50-70(68)88(74)104/h25-50H,5-24H2,1-4H3/b73-41-,74-42-
InChIKey
JOZQXSUYCMNTCH-ODDCUFEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
108
Aromatic heavy atom count
58
Fraction Csp3
0.28
Rotatable bonds
26
H-bond acceptors
10
Molar refractivity
432.58
TPSA
129.3

LogP / Solubility

WLOGP
26.17
MLOGP
23.19
XLogP3
27.9
Consensus LogP
25.75
Log S (ESOL)
-24.31
Class (ESOL)
Insoluble
Log S (Ali)
-30.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-34.25
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
10

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