2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione

C26H8F4O4S2 — CID 171734497

IUPAC2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=c2cc/c(=c3/ccc(=C4C(=O)c5cc(F)c(F)cc5C4=O)s3)s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C26H8F4O4S2/c27-13-5-9-10(6-14(13)28)24(32)21(23(9)31)19-3-1-17(35-19)18-2-4-20(36-18)22-25(33)11-7-15(29)16(30)8-12(11)26(22)34/h1-8H/b18-17+
InChIKeyLUGHHJWGDTXMSQ-ISLYRVAYSA-N
MW524.47 g/mol
LogP4.11
Rot. Bonds

About 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione

2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 171734497) has the molecular formula C26H8F4O4S2 and a molecular weight of 524.47 g/mol. Its IUPAC name is 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione
PubChem CID171734497
Molecular FormulaC26H8F4O4S2
Molecular Weight524.47 g/mol
Exact Mass523.98
IUPAC Name2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=c2cc/c(=c3/ccc(=C4C(=O)c5cc(F)c(F)cc5C4=O)s3)s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C26H8F4O4S2/c27-13-5-9-10(6-14(13)28)24(32)21(23(9)31)19-3-1-17(35-19)18-2-4-20(36-18)22-25(33)11-7-15(29)16(30)8-12(11)26(22)34/h1-8H/b18-17+
InChIKeyLUGHHJWGDTXMSQ-ISLYRVAYSA-N
XLogP4.11
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}

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Related Compounds

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CID 58769561
(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one
CID 159721191
(2E)-2-[3-[10-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)inden-1-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]inden-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
CID 164973010
5-(2,5-difluoro-4-methylphenyl)thiophene-2-carbaldehyde
CID 103586904
5,6-difluoro-1,2-dihydroindol-3-one
CID 175758508
3-fluoro-9,10-dioxoanthracene-2-diazonium
CID 163760469
1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione
CID 80747613
4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one
CID 169095983
2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 164962649
2-[4-[4-(5,6-dimethyl-1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-5,6-dimethylindene-1,3-dione
CID 171734376
4-[(5Z)-5-[5-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 177385096

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione (CID 171734497) is 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione is O=C1C(=c2cc/c(=c3/ccc(=C4C(=O)c5cc(F)c(F)cc5C4=O)s3)s2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is LUGHHJWGDTXMSQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H8F4O4S2/c27-13-5-9-10(6-14(13)28)24(32)21(23(9)31)19-3-1-17(35-19)18-2-4-20(36-18)22-25(33)11-7-15(29)16(30)8-12(11)26(22)34/h1-8H/b18-17+.
What are the key properties of 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione?
2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 524.47 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 171734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).