3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

C36H29F6NO2S — CID 139645994

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc(C=CC=Cc2ccc3c(C4=C(c5c(C)n(C)c6ccc(OC)cc56)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1
InChIInChI=1S/C36H29F6NO2S/c1-20-30(27-19-25(45-5)15-17-28(27)43(20)3)32-33(35(39,40)36(41,42)34(32,37)38)31-21(2)46-29-18-23(12-16-26(29)31)9-7-6-8-22-10-13-24(44-4)14-11-22/h6-19H,1-5H3
InChIKeyFFLOLERMERAPOX-UHFFFAOYSA-N
MW653.69 g/mol
LogP10.58
Rot. Bonds7

About 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (PubChem CID 139645994) has the molecular formula C36H29F6NO2S and a molecular weight of 653.69 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
PubChem CID139645994
Molecular FormulaC36H29F6NO2S
Molecular Weight653.69 g/mol
Exact Mass653.18
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc(C=CC=Cc2ccc3c(C4=C(c5c(C)n(C)c6ccc(OC)cc56)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1
InChIInChI=1S/C36H29F6NO2S/c1-20-30(27-19-25(45-5)15-17-28(27)43(20)3)32-33(35(39,40)36(41,42)34(32,37)38)31-21(2)46-29-18-23(12-16-26(29)31)9-7-6-8-22-10-13-24(44-4)14-11-22/h6-19H,1-5H3
InChIKeyFFLOLERMERAPOX-UHFFFAOYSA-N
XLogP10.58
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 24818819
2-(3,5-Dimethoxyphenyl)-5-(2-fluoro-4-methoxyphenyl)-1-methyl-3-thiophen-2-ylindole
CID 44142646
2-(3,5-Dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-thiophen-2-ylindole
CID 44142660
8-Methoxy-11-methyl-6,11-dihydro-5-thia-11-aza-benzo[a]fluorene
CID 44411728
5-(3-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 44142368
2-Methoxy-5-methyl-benzothiopheno[3,2-b]quinolin-5-ium
CID 44422482
4-[2-(1,2-Dimethyl-5-methoxy-1H-indole-3-yl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-5-methylthiophene-2-carbaldehyde
CID 72793432
1,2-Dimethyl-3-[2-[2-methyl-5-(3-methoxyphenyl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-1H-indole
CID 102496346
3-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole
CID 102496348
3-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 102531509
1-(4-Methoxyphenyl)-2-methyl-3-(4-(trifluoromethyl)phenyl)-2h-benzo[4,5]thieno[2,3-c]pyrrole
CID 129857386
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-2-methyl-2h-benzo[4,5]thieno[2,3-c]pyrrole
CID 129857425

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (CID 139645994) is 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is COc1ccc(C=CC=Cc2ccc3c(C4=C(c5c(C)n(C)c6ccc(OC)cc56)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The InChIKey is FFLOLERMERAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F6NO2S/c1-20-30(27-19-25(45-5)15-17-28(27)43(20)3)32-33(35(39,40)36(41,42)34(32,37)38)31-21(2)46-29-18-23(12-16-26(29)31)9-7-6-8-22-10-13-24(44-4)14-11-22/h6-19H,1-5H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole has a molecular weight of 653.69 g/mol, XLogP of 10.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is sourced from PubChem (CID 139645994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).