5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile

C40H6F14N4S2 — CID 138605620

IUPAC5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile
SMILESN#C/C(c1cc(C#N)c(F)cc1F)=c1\c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2/c(=C(/C#N)c2cc(C#N)c(F)cc2F)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12
InChIInChI=1S/C40H6F14N4S2/c41-19-5-21(43)13(1-11(19)7-55)17(9-57)25-15-3-23(27-29(45)33(49)37(53)34(50)30(27)46)60-40(15)26(18(10-58)14-2-12(8-56)20(42)6-22(14)44)16-4-24(59-39(16)25)28-31(47)35(51)38(54)36(52)32(28)48/h1-6H/b25-17-,26-18-
InChIKeyPEMLZOZGOWZTRO-MFYXSQMNSA-N
MW872.62 g/mol
LogP10.59
Rot. Bonds4

About 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile

5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile (PubChem CID 138605620) has the molecular formula C40H6F14N4S2 and a molecular weight of 872.62 g/mol. Its IUPAC name is 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile.

Molecular Properties

Compound Name5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile
PubChem CID138605620
Molecular FormulaC40H6F14N4S2
Molecular Weight872.62 g/mol
Exact Mass871.98
IUPAC Name5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile
SMILESN#C/C(c1cc(C#N)c(F)cc1F)=c1\c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2/c(=C(/C#N)c2cc(C#N)c(F)cc2F)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12
InChIInChI=1S/C40H6F14N4S2/c41-19-5-21(43)13(1-11(19)7-55)17(9-57)25-15-3-23(27-29(45)33(49)37(53)34(50)30(27)46)60-40(15)26(18(10-58)14-2-12(8-56)20(42)6-22(14)44)16-4-24(59-39(16)25)28-31(47)35(51)38(54)36(52)32(28)48/h1-6H/b25-17-,26-18-
InChIKeyPEMLZOZGOWZTRO-MFYXSQMNSA-N
XLogP10.59
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.62
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile
CID 174092540
2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
CID 117300905
2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 139205838
4-(4-cyano-2,5-difluorophenyl)-2,3,5,6-tetrafluorobenzonitrile
CID 88914315
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 169121689
(3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690258
4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690200
4-fluoro-2-hydroxy-1-benzothiophene-5-carbonitrile
CID 131030895
4,5-dibromo-2-fluorobenzonitrile
CID 118846547
2-[(4Z)-5-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3-fluoro-2-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690089

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile?
The IUPAC name of 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile (CID 138605620) is 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile.
What is the SMILES notation for 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile?
The canonical SMILES for 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile is N#C/C(c1cc(C#N)c(F)cc1F)=c1\c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2/c(=C(/C#N)c2cc(C#N)c(F)cc2F)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12.
What is the InChIKey of 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile?
The InChIKey is PEMLZOZGOWZTRO-MFYXSQMNSA-N. The full InChI is InChI=1S/C40H6F14N4S2/c41-19-5-21(43)13(1-11(19)7-55)17(9-57)25-15-3-23(27-29(45)33(49)37(53)34(50)30(27)46)60-40(15)26(18(10-58)14-2-12(8-56)20(42)6-22(14)44)16-4-24(59-39(16)25)28-31(47)35(51)38(54)36(52)32(28)48/h1-6H/b25-17-,26-18-.
What are the key properties of 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile?
5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile has a molecular weight of 872.62 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile is sourced from PubChem (CID 138605620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).