4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline

C31H28F6N2O2S2 — CID 143286617

IUPAC4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline
SMILESCOc1sc(-c2ccc(N(C)C)cc2)cc1C1=C(c2cc(-c3ccc(N(C)C)cc3)sc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H28F6N2O2S2/c1-38(2)19-11-7-17(8-12-19)23-15-21(27(40-5)42-23)25-26(30(34,35)31(36,37)29(25,32)33)22-16-24(43-28(22)41-6)18-9-13-20(14-10-18)39(3)4/h7-16H,1-6H3
InChIKeyDUTDEHADRJUTBP-UHFFFAOYSA-N
MW638.70 g/mol
LogP9.12
Rot. Bonds8

About 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline

4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline (PubChem CID 143286617) has the molecular formula C31H28F6N2O2S2 and a molecular weight of 638.70 g/mol. Its IUPAC name is 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline
PubChem CID143286617
Molecular FormulaC31H28F6N2O2S2
Molecular Weight638.70 g/mol
Exact Mass638.15
IUPAC Name4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline
SMILESCOc1sc(-c2ccc(N(C)C)cc2)cc1C1=C(c2cc(-c3ccc(N(C)C)cc3)sc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H28F6N2O2S2/c1-38(2)19-11-7-17(8-12-19)23-15-21(27(40-5)42-23)25-26(30(34,35)31(36,37)29(25,32)33)22-16-24(43-28(22)41-6)18-9-13-20(14-10-18)39(3)4/h7-16H,1-6H3
InChIKeyDUTDEHADRJUTBP-UHFFFAOYSA-N
XLogP9.12
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 59.12
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 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline (CID 143286617) is 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline is COc1sc(-c2ccc(N(C)C)cc2)cc1C1=C(c2cc(-c3ccc(N(C)C)cc3)sc2OC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline?
The InChIKey is DUTDEHADRJUTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N2O2S2/c1-38(2)19-11-7-17(8-12-19)23-15-21(27(40-5)42-23)25-26(30(34,35)31(36,37)29(25,32)33)22-16-24(43-28(22)41-6)18-9-13-20(14-10-18)39(3)4/h7-16H,1-6H3.
What are the key properties of 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline?
4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline has a molecular weight of 638.70 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 143286617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).