3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene

C41H32F6O4S2 — CID 88544907

IUPAC3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene
SMILESCOc1ccc(C2=C(C3=C(c4cc(-c5ccc(OC)cc5)sc4-c4ccc(OC)cc4)C(F)(F)C(F)(F)C3(F)F)CC(c3ccc(OC)cc3)S2)cc1
InChIInChI=1S/C41H32F6O4S2/c1-48-27-13-5-23(6-14-27)33-21-31(37(52-33)25-9-17-29(50-3)18-10-25)35-36(40(44,45)41(46,47)39(35,42)43)32-22-34(24-7-15-28(49-2)16-8-24)53-38(32)26-11-19-30(51-4)20-12-26/h5-21,34H,22H2,1-4H3
InChIKeyHTRQKYJBQQKPDP-UHFFFAOYSA-N
MW766.83 g/mol
LogP12.08
Rot. Bonds10

About 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene

3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene (PubChem CID 88544907) has the molecular formula C41H32F6O4S2 and a molecular weight of 766.83 g/mol. Its IUPAC name is 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene.

Molecular Properties

Compound Name3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene
PubChem CID88544907
Molecular FormulaC41H32F6O4S2
Molecular Weight766.83 g/mol
Exact Mass766.16
IUPAC Name3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene
SMILESCOc1ccc(C2=C(C3=C(c4cc(-c5ccc(OC)cc5)sc4-c4ccc(OC)cc4)C(F)(F)C(F)(F)C3(F)F)CC(c3ccc(OC)cc3)S2)cc1
InChIInChI=1S/C41H32F6O4S2/c1-48-27-13-5-23(6-14-27)33-21-31(37(52-33)25-9-17-29(50-3)18-10-25)35-36(40(44,45)41(46,47)39(35,42)43)32-22-34(24-7-15-28(49-2)16-8-24)53-38(32)26-11-19-30(51-4)20-12-26/h5-21,34H,22H2,1-4H3
InChIKeyHTRQKYJBQQKPDP-UHFFFAOYSA-N
XLogP12.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.83
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene?
The IUPAC name of 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene (CID 88544907) is 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene.
What is the SMILES notation for 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene?
The canonical SMILES for 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene is COc1ccc(C2=C(C3=C(c4cc(-c5ccc(OC)cc5)sc4-c4ccc(OC)cc4)C(F)(F)C(F)(F)C3(F)F)CC(c3ccc(OC)cc3)S2)cc1.
What is the InChIKey of 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene?
The InChIKey is HTRQKYJBQQKPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F6O4S2/c1-48-27-13-5-23(6-14-27)33-21-31(37(52-33)25-9-17-29(50-3)18-10-25)35-36(40(44,45)41(46,47)39(35,42)43)32-22-34(24-7-15-28(49-2)16-8-24)53-38(32)26-11-19-30(51-4)20-12-26/h5-21,34H,22H2,1-4H3.
What are the key properties of 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene?
3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene has a molecular weight of 766.83 g/mol, XLogP of 12.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene is sourced from PubChem (CID 88544907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).