4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene

C112H90F18N2O6S5 — CID 159144401

IUPAC4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene
SMILESCC1=C(C2=C(C3=C(C)c4ccc(/C=C/c5ccc(N(C)C)cc5)cc4S3(=O)=O)C(F)(F)C(F)(F)C2(F)F)Cc2cc(/C=C/c3ccc(N(C)C)cc3)ccc21.CCc1cc(-c2ccc(OC)cc2)sc1C1=C(c2sc(-c3ccc(OC)cc3)cc2CC)C(F)(F)C(F)(F)C1(F)F.COc1ccc(-c2ccc3c(C)c(C4=C(c5sc6cc(-c7ccc(OC)cc7)ccc6c5C)C(F)(F)C(F)(F)C4(F)F)sc3c2)cc1
InChIInChI=1S/C44H38F6N2O2S.C37H26F6O2S2.C31H26F6O2S2/c1-26-35-21-15-30(9-7-28-11-17-33(18-12-28)51(3)4)23-32(35)25-37(26)39-40(43(47,48)44(49,50)42(39,45)46)41-27(2)36-22-16-31(24-38(36)55(41,53)54)10-8-29-13-19-34(20-14-29)52(5)6;1-19-27-15-9-23(21-5-11-25(44-3)12-6-21)17-29(27)46-33(19)31-32(36(40,41)37(42,43)35(31,38)39)34-20(2)28-16-10-24(18-30(28)47-34)22-7-13-26(45-4)14-8-22;1-5-17-15-23(19-7-11-21(38-3)12-8-19)40-27(17)25-26(30(34,35)31(36,37)29(25,32)33)28-18(6-2)16-24(41-28)20-9-13-22(39-4)14-10-20/h7-24H,25H2,1-6H3;5-18H,1-4H3;7-16H,5-6H2,1-4H3/b9-7+,10-8+;;
InChIKeyKIMOQXZVNHGSMO-QZKABRJGSA-N
MW2062.26 g/mol
LogP32.95
Rot. Bonds22

About 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene

4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene (PubChem CID 159144401) has the molecular formula C112H90F18N2O6S5 and a molecular weight of 2062.26 g/mol. Its IUPAC name is 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene
PubChem CID159144401
Molecular FormulaC112H90F18N2O6S5
Molecular Weight2062.26 g/mol
Exact Mass2060.51
IUPAC Name4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene
SMILESCC1=C(C2=C(C3=C(C)c4ccc(/C=C/c5ccc(N(C)C)cc5)cc4S3(=O)=O)C(F)(F)C(F)(F)C2(F)F)Cc2cc(/C=C/c3ccc(N(C)C)cc3)ccc21.CCc1cc(-c2ccc(OC)cc2)sc1C1=C(c2sc(-c3ccc(OC)cc3)cc2CC)C(F)(F)C(F)(F)C1(F)F.COc1ccc(-c2ccc3c(C)c(C4=C(c5sc6cc(-c7ccc(OC)cc7)ccc6c5C)C(F)(F)C(F)(F)C4(F)F)sc3c2)cc1
InChIInChI=1S/C44H38F6N2O2S.C37H26F6O2S2.C31H26F6O2S2/c1-26-35-21-15-30(9-7-28-11-17-33(18-12-28)51(3)4)23-32(35)25-37(26)39-40(43(47,48)44(49,50)42(39,45)46)41-27(2)36-22-16-31(24-38(36)55(41,53)54)10-8-29-13-19-34(20-14-29)52(5)6;1-19-27-15-9-23(21-5-11-25(44-3)12-6-21)17-29(27)46-33(19)31-32(36(40,41)37(42,43)35(31,38)39)34-20(2)28-16-10-24(18-30(28)47-34)22-7-13-26(45-4)14-8-22;1-5-17-15-23(19-7-11-21(38-3)12-8-19)40-27(17)25-26(30(34,35)31(36,37)29(25,32)33)28-18(6-2)16-24(41-28)20-9-13-22(39-4)14-10-20/h7-24H,25H2,1-6H3;5-18H,1-4H3;7-16H,5-6H2,1-4H3/b9-7+,10-8+;;
InChIKeyKIMOQXZVNHGSMO-QZKABRJGSA-N
XLogP32.95
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002062.26
LogP ≤ 532.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene?
The IUPAC name of 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene (CID 159144401) is 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene.
What is the SMILES notation for 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene?
The canonical SMILES for 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene is CC1=C(C2=C(C3=C(C)c4ccc(/C=C/c5ccc(N(C)C)cc5)cc4S3(=O)=O)C(F)(F)C(F)(F)C2(F)F)Cc2cc(/C=C/c3ccc(N(C)C)cc3)ccc21.CCc1cc(-c2ccc(OC)cc2)sc1C1=C(c2sc(-c3ccc(OC)cc3)cc2CC)C(F)(F)C(F)(F)C1(F)F.COc1ccc(-c2ccc3c(C)c(C4=C(c5sc6cc(-c7ccc(OC)cc7)ccc6c5C)C(F)(F)C(F)(F)C4(F)F)sc3c2)cc1.
What is the InChIKey of 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene?
The InChIKey is KIMOQXZVNHGSMO-QZKABRJGSA-N. The full InChI is InChI=1S/C44H38F6N2O2S.C37H26F6O2S2.C31H26F6O2S2/c1-26-35-21-15-30(9-7-28-11-17-33(18-12-28)51(3)4)23-32(35)25-37(26)39-40(43(47,48)44(49,50)42(39,45)46)41-27(2)36-22-16-31(24-38(36)55(41,53)54)10-8-29-13-19-34(20-14-29)52(5)6;1-19-27-15-9-23(21-5-11-25(44-3)12-6-21)17-29(27)46-33(19)31-32(36(40,41)37(42,43)35(31,38)39)34-20(2)28-16-10-24(18-30(28)47-34)22-7-13-26(45-4)14-8-22;1-5-17-15-23(19-7-11-21(38-3)12-8-19)40-27(17)25-26(30(34,35)31(36,37)29(25,32)33)28-18(6-2)16-24(41-28)20-9-13-22(39-4)14-10-20/h7-24H,25H2,1-6H3;5-18H,1-4H3;7-16H,5-6H2,1-4H3/b9-7+,10-8+;;.
What are the key properties of 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene?
4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene has a molecular weight of 2062.26 g/mol, XLogP of 32.95, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,1-dioxo-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-methyl-3H-inden-5-yl]ethenyl]-N,N-dimethylaniline;3-ethyl-2-[2-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene is sourced from PubChem (CID 159144401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).