3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene

C37H18Cl4F6S2 — CID 89483962

IUPAC3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene
SMILESFC1(F)C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccc(Cl)cc2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccc(Cl)cc2)C(F)(F)C1(F)F
InChIInChI=1S/C37H18Cl4F6S2/c38-23-9-1-19(2-10-23)29-17-27(33(48-29)21-5-13-25(40)14-6-21)31-32(36(44,45)37(46,47)35(31,42)43)28-18-30(20-3-11-24(39)12-4-20)49-34(28)22-7-15-26(41)16-8-22/h1-18H
InChIKeyDWIRQWPVXLOSHK-UHFFFAOYSA-N
MW782.49 g/mol
LogP14.92
Rot. Bonds6

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

3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene (PubChem CID 89483962) has the molecular formula C37H18Cl4F6S2 and a molecular weight of 782.49 g/mol. Its IUPAC name is 3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene.

Molecular Properties

Compound Name3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene
PubChem CID89483962
Molecular FormulaC37H18Cl4F6S2
Molecular Weight782.49 g/mol
Exact Mass779.95
IUPAC Name3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene
SMILESFC1(F)C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccc(Cl)cc2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccc(Cl)cc2)C(F)(F)C1(F)F
InChIInChI=1S/C37H18Cl4F6S2/c38-23-9-1-19(2-10-23)29-17-27(33(48-29)21-5-13-25(40)14-6-21)31-32(36(44,45)37(46,47)35(31,42)43)28-18-30(20-3-11-24(39)12-4-20)49-34(28)22-7-15-26(41)16-8-22/h1-18H
InChIKeyDWIRQWPVXLOSHK-UHFFFAOYSA-N
XLogP14.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.49
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene?
The IUPAC name of 3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene (CID 89483962) is 3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene.
What is the SMILES notation for 3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene?
The canonical SMILES for 3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene is FC1(F)C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccc(Cl)cc2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccc(Cl)cc2)C(F)(F)C1(F)F.
What is the InChIKey of 3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene?
The InChIKey is DWIRQWPVXLOSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18Cl4F6S2/c38-23-9-1-19(2-10-23)29-17-27(33(48-29)21-5-13-25(40)14-6-21)31-32(36(44,45)37(46,47)35(31,42)43)28-18-30(20-3-11-24(39)12-4-20)49-34(28)22-7-15-26(41)16-8-22/h1-18H.
What are the key properties of 3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene?
3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene has a molecular weight of 782.49 g/mol, XLogP of 14.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene is sourced from PubChem (CID 89483962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).