4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile

C78H70F6N2O5S8 — CID 159567518

IUPAC4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile
SMILESCc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)CC2=O)c1C.Cc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)OC2=O)c1C.Cc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.[C-]#[N+]/C(=C(\C#N)c1c(C)sc(C)c1C)c1c(C)sc(C)c1C
InChIInChI=1S/C23H14F6S2.C19H20O2S2.C18H18N2S2.C18H18O3S2/c1-11-17(13-7-3-5-9-15(13)30-11)19-20(22(26,27)23(28,29)21(19,24)25)18-12(2)31-16-10-6-4-8-14(16)18;1-8-10(3)22-12(5)16(8)18-14(20)7-15(21)19(18)17-9(2)11(4)23-13(17)6;1-9-11(3)21-13(5)16(9)15(8-19)18(20-7)17-10(2)12(4)22-14(17)6;1-7-9(3)22-11(5)13(7)15-16(18(20)21-17(15)19)14-8(2)10(4)23-12(14)6/h3-10H,1-2H3;7H2,1-6H3;1-6H3;1-6H3/b;;18-15+;
InChIKeyMHJRYUBMSOZYCS-AYZVAQPFSA-N
MW1485.95 g/mol
LogP24.30
Rot. Bonds8

About 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile

4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile (PubChem CID 159567518) has the molecular formula C78H70F6N2O5S8 and a molecular weight of 1485.95 g/mol. Its IUPAC name is 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile
PubChem CID159567518
Molecular FormulaC78H70F6N2O5S8
Molecular Weight1485.95 g/mol
Exact Mass1484.30
IUPAC Name4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile
SMILESCc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)CC2=O)c1C.Cc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)OC2=O)c1C.Cc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.[C-]#[N+]/C(=C(\C#N)c1c(C)sc(C)c1C)c1c(C)sc(C)c1C
InChIInChI=1S/C23H14F6S2.C19H20O2S2.C18H18N2S2.C18H18O3S2/c1-11-17(13-7-3-5-9-15(13)30-11)19-20(22(26,27)23(28,29)21(19,24)25)18-12(2)31-16-10-6-4-8-14(16)18;1-8-10(3)22-12(5)16(8)18-14(20)7-15(21)19(18)17-9(2)11(4)23-13(17)6;1-9-11(3)21-13(5)16(9)15(8-19)18(20-7)17-10(2)12(4)22-14(17)6;1-7-9(3)22-11(5)13(7)15-16(18(20)21-17(15)19)14-8(2)10(4)23-12(14)6/h3-10H,1-2H3;7H2,1-6H3;1-6H3;1-6H3/b;;18-15+;
InChIKeyMHJRYUBMSOZYCS-AYZVAQPFSA-N
XLogP24.30
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.95
LogP ≤ 524.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile with MolForge

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Related Compounds

3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile
CID 76573377
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
CID 101389196
3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
CID 11772955
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene
CID 71652754
2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
CID 102221499
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 11144430
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
CID 129295391
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene
CID 102469030
3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
CID 102354489
3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
CID 88869319
[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane
CID 101445337

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile?
The IUPAC name of 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile (CID 159567518) is 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile is Cc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)CC2=O)c1C.Cc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)OC2=O)c1C.Cc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.[C-]#[N+]/C(=C(\C#N)c1c(C)sc(C)c1C)c1c(C)sc(C)c1C.
What is the InChIKey of 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile?
The InChIKey is MHJRYUBMSOZYCS-AYZVAQPFSA-N. The full InChI is InChI=1S/C23H14F6S2.C19H20O2S2.C18H18N2S2.C18H18O3S2/c1-11-17(13-7-3-5-9-15(13)30-11)19-20(22(26,27)23(28,29)21(19,24)25)18-12(2)31-16-10-6-4-8-14(16)18;1-8-10(3)22-12(5)16(8)18-14(20)7-15(21)19(18)17-9(2)11(4)23-13(17)6;1-9-11(3)21-13(5)16(9)15(8-19)18(20-7)17-10(2)12(4)22-14(17)6;1-7-9(3)22-11(5)13(7)15-16(18(20)21-17(15)19)14-8(2)10(4)23-12(14)6/h3-10H,1-2H3;7H2,1-6H3;1-6H3;1-6H3/b;;18-15+;.
What are the key properties of 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile?
4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile has a molecular weight of 1485.95 g/mol, XLogP of 24.30, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 159567518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).