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

C45H38F6O2S2 — CID 22936145

IUPAC2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene
SMILESCOc1ccc(/C=C/C=C/c2ccc3c(c2)SC(C)(C2=C(C4(C)Cc5ccc(/C=C/C=C/c6ccc(OC)cc6)cc5S4)C(F)(F)C(F)(F)C2(F)F)C3)cc1
InChIInChI=1S/C45H38F6O2S2/c1-41(27-33-19-13-31(25-37(33)54-41)11-7-5-9-29-15-21-35(52-3)22-16-29)39-40(44(48,49)45(50,51)43(39,46)47)42(2)28-34-20-14-32(26-38(34)55-42)12-8-6-10-30-17-23-36(53-4)24-18-30/h5-26H,27-28H2,1-4H3/b9-5+,10-6+,11-7+,12-8+
InChIKeyDSABEHUQZPCOQA-HFBXSBKTSA-N
MW788.92 g/mol
LogP12.89
Rot. Bonds10

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

2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene (PubChem CID 22936145) has the molecular formula C45H38F6O2S2 and a molecular weight of 788.92 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene.

Molecular Properties

Compound Name2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene
PubChem CID22936145
Molecular FormulaC45H38F6O2S2
Molecular Weight788.92 g/mol
Exact Mass788.22
IUPAC Name2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene
SMILESCOc1ccc(/C=C/C=C/c2ccc3c(c2)SC(C)(C2=C(C4(C)Cc5ccc(/C=C/C=C/c6ccc(OC)cc6)cc5S4)C(F)(F)C(F)(F)C2(F)F)C3)cc1
InChIInChI=1S/C45H38F6O2S2/c1-41(27-33-19-13-31(25-37(33)54-41)11-7-5-9-29-15-21-35(52-3)22-16-29)39-40(44(48,49)45(50,51)43(39,46)47)42(2)28-34-20-14-32(26-38(34)55-42)12-8-6-10-30-17-23-36(53-4)24-18-30/h5-26H,27-28H2,1-4H3/b9-5+,10-6+,11-7+,12-8+
InChIKeyDSABEHUQZPCOQA-HFBXSBKTSA-N
XLogP12.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.92
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene?
The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene (CID 22936145) is 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene.
What is the SMILES notation for 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene?
The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene is COc1ccc(/C=C/C=C/c2ccc3c(c2)SC(C)(C2=C(C4(C)Cc5ccc(/C=C/C=C/c6ccc(OC)cc6)cc5S4)C(F)(F)C(F)(F)C2(F)F)C3)cc1.
What is the InChIKey of 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene?
The InChIKey is DSABEHUQZPCOQA-HFBXSBKTSA-N. The full InChI is InChI=1S/C45H38F6O2S2/c1-41(27-33-19-13-31(25-37(33)54-41)11-7-5-9-29-15-21-35(52-3)22-16-29)39-40(44(48,49)45(50,51)43(39,46)47)42(2)28-34-20-14-32(26-38(34)55-42)12-8-6-10-30-17-23-36(53-4)24-18-30/h5-26H,27-28H2,1-4H3/b9-5+,10-6+,11-7+,12-8+.
What are the key properties of 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene?
2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene has a molecular weight of 788.92 g/mol, XLogP of 12.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene is sourced from PubChem (CID 22936145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).