5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one

C36H31F5O2S4 — CID 90313177

IUPAC5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
SMILESCCCCCCc1c(-c2cccs2)sc2c1C(=O)c1c-2sc(-c2ccc(C(=O)c3c(F)c(F)c(F)c(F)c3F)s2)c1CCCCCC
InChIInChI=1S/C36H31F5O2S4/c1-3-5-7-9-12-18-23-32(43)24-19(13-10-8-6-4-2)34(47-36(24)35(23)46-33(18)21-14-11-17-44-21)22-16-15-20(45-22)31(42)25-26(37)28(39)30(41)29(40)27(25)38/h11,14-17H,3-10,12-13H2,1-2H3
InChIKeyJAEOACKBSLEMDF-UHFFFAOYSA-N
MW718.90 g/mol
LogP12.65
Rot. Bonds14

About 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one

5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one (PubChem CID 90313177) has the molecular formula C36H31F5O2S4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one.

Molecular Properties

Compound Name5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
PubChem CID90313177
Molecular FormulaC36H31F5O2S4
Molecular Weight718.90 g/mol
Exact Mass718.11
IUPAC Name5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
SMILESCCCCCCc1c(-c2cccs2)sc2c1C(=O)c1c-2sc(-c2ccc(C(=O)c3c(F)c(F)c(F)c(F)c3F)s2)c1CCCCCC
InChIInChI=1S/C36H31F5O2S4/c1-3-5-7-9-12-18-23-32(43)24-19(13-10-8-6-4-2)34(47-36(24)35(23)46-33(18)21-14-11-17-44-21)22-16-15-20(45-22)31(42)25-26(37)28(39)30(41)29(40)27(25)38/h11,14-17H,3-10,12-13H2,1-2H3
InChIKeyJAEOACKBSLEMDF-UHFFFAOYSA-N
XLogP12.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
2,3-didecyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 54105349
deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane
CID 158053799
3,4-dihexyl-2-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 90025368
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
CID 159864957
4-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,6-dipyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)phosphonic acid;ruthenium
CID 59841640
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
4-hexyl-2-[5-(4-hexyl-2-thiophen-2-yl-1,3-thiazol-5-yl)thiophen-2-yl]-5-thiophen-2-yl-1,3-thiazole
CID 59297189
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
4-[5-[14-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-5,15-dihexyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102335630

Frequently Asked Questions

What is the IUPAC name of 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The IUPAC name of 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one (CID 90313177) is 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one.
What is the SMILES notation for 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The canonical SMILES for 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one is CCCCCCc1c(-c2cccs2)sc2c1C(=O)c1c-2sc(-c2ccc(C(=O)c3c(F)c(F)c(F)c(F)c3F)s2)c1CCCCCC.
What is the InChIKey of 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The InChIKey is JAEOACKBSLEMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F5O2S4/c1-3-5-7-9-12-18-23-32(43)24-19(13-10-8-6-4-2)34(47-36(24)35(23)46-33(18)21-14-11-17-44-21)22-16-15-20(45-22)31(42)25-26(37)28(39)30(41)29(40)27(25)38/h11,14-17H,3-10,12-13H2,1-2H3.
What are the key properties of 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one has a molecular weight of 718.90 g/mol, XLogP of 12.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one is sourced from PubChem (CID 90313177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).