2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole

C30H22F6O3S2 — CID 102216159

IUPAC2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole
SMILESCOc1ccc(OC)c2c1cc(OC)c1sc(C3=C(c4sc5ccccc5c4C)C(F)(F)C(F)(F)C3(F)F)c(C)c12
InChIInChI=1S/C30H22F6O3S2/c1-13-15-8-6-7-9-20(15)40-25(13)23-24(29(33,34)30(35,36)28(23,31)32)26-14(2)21-22-16(12-19(39-5)27(21)41-26)17(37-3)10-11-18(22)38-4/h6-12H,1-5H3
InChIKeyQEBWWKAYQXZBPP-UHFFFAOYSA-N
MW608.63 g/mol
LogP9.74
Rot. Bonds5

About 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole

2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole (PubChem CID 102216159) has the molecular formula C30H22F6O3S2 and a molecular weight of 608.63 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole.

Molecular Properties

Compound Name2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole
PubChem CID102216159
Molecular FormulaC30H22F6O3S2
Molecular Weight608.63 g/mol
Exact Mass608.09
IUPAC Name2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole
SMILESCOc1ccc(OC)c2c1cc(OC)c1sc(C3=C(c4sc5ccccc5c4C)C(F)(F)C(F)(F)C3(F)F)c(C)c12
InChIInChI=1S/C30H22F6O3S2/c1-13-15-8-6-7-9-20(15)40-25(13)23-24(29(33,34)30(35,36)28(23,31)32)26-14(2)21-22-16(12-19(39-5)27(21)41-26)17(37-3)10-11-18(22)38-4/h6-12H,1-5H3
InChIKeyQEBWWKAYQXZBPP-UHFFFAOYSA-N
XLogP9.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole with MolForge

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Related Compounds

2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene
CID 102212121
6-[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenoxy]methyl]-2-[2-[6-[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenoxy]methyl]-3-methyl-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methyl-1-benzothiophene
CID 102089181
2-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 58084654
3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
CID 101223689
1,3-dimethoxy-2-methylthioxanthen-9-one
CID 175537733
3-methoxy-2-methyldibenzothiophene
CID 18739009
4,7-dimethoxy-2-methyl-1-benzothiophene
CID 22890914
5-methoxy-2-(3-methyl-1-benzothiophen-2-yl)-3-phenyl-1H-indole
CID 176907996
4-methyldibenzothiophene-1,3-diol
CID 170237244
2',3'-dimethoxyspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]
CID 122220664
[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine
CID 134865631
2,3,4-trimethyldibenzothiophene
CID 15818020

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole?
The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole (CID 102216159) is 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole.
What is the SMILES notation for 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole?
The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole is COc1ccc(OC)c2c1cc(OC)c1sc(C3=C(c4sc5ccccc5c4C)C(F)(F)C(F)(F)C3(F)F)c(C)c12.
What is the InChIKey of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole?
The InChIKey is QEBWWKAYQXZBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O3S2/c1-13-15-8-6-7-9-20(15)40-25(13)23-24(29(33,34)30(35,36)28(23,31)32)26-14(2)21-22-16(12-19(39-5)27(21)41-26)17(37-3)10-11-18(22)38-4/h6-12H,1-5H3.
What are the key properties of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole?
2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole has a molecular weight of 608.63 g/mol, XLogP of 9.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole is sourced from PubChem (CID 102216159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).