4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline

C35H26F6INO2S2 — CID 62705196

IUPAC4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(C4=C(c5cc(I)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1
InChIInChI=1S/C35H26F6INO2S2/c1-19-27(31-32(28-18-30(42)47-20(28)2)34(38,39)35(40,41)33(31,36)37)17-29(46-19)21-5-7-22(8-6-21)43(23-9-13-25(44-3)14-10-23)24-11-15-26(45-4)16-12-24/h5-18H,1-4H3
InChIKeyPNJVUIPEOVAFPE-UHFFFAOYSA-N
MW797.62 g/mol
LogP12.02
Rot. Bonds8

About 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline

4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 62705196) has the molecular formula C35H26F6INO2S2 and a molecular weight of 797.62 g/mol. Its IUPAC name is 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID62705196
Molecular FormulaC35H26F6INO2S2
Molecular Weight797.62 g/mol
Exact Mass797.04
IUPAC Name4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(C4=C(c5cc(I)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1
InChIInChI=1S/C35H26F6INO2S2/c1-19-27(31-32(28-18-30(42)47-20(28)2)34(38,39)35(40,41)33(31,36)37)17-29(46-19)21-5-7-22(8-6-21)43(23-9-13-25(44-3)14-10-23)24-11-15-26(45-4)16-12-24/h5-18H,1-4H3
InChIKeyPNJVUIPEOVAFPE-UHFFFAOYSA-N
XLogP12.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.62
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 62705196) is 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(C4=C(c5cc(I)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1.
What is the InChIKey of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is PNJVUIPEOVAFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F6INO2S2/c1-19-27(31-32(28-18-30(42)47-20(28)2)34(38,39)35(40,41)33(31,36)37)17-29(46-19)21-5-7-22(8-6-21)43(23-9-13-25(44-3)14-10-23)24-11-15-26(45-4)16-12-24/h5-18H,1-4H3.
What are the key properties of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 797.62 g/mol, XLogP of 12.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 62705196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).