N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C39H29F6NS2 — CID 15891987

About N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 15891987) has the molecular formula C39H29F6NS2 and a molecular weight of 689.79 g/mol. Its IUPAC name is N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
• PubChem CID: 15891987
• Molecular Formula: C39H29F6NS2
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.16
• IUPAC Name: N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(C4=C(c5c(C)sc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1
• InChI: InChI=1S/C39H29F6NS2/c1-22-9-15-27(16-10-22)46(28-17-11-23(2)12-18-28)29-19-13-26(14-20-29)33-21-31(24(3)47-33)35-36(38(42,43)39(44,45)37(35,40)41)34-25(4)48-32-8-6-5-7-30(32)34/h5-21H,1-4H3
• InChIKey: JBYQXVYIAYLKKF-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The IUPAC name of N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 15891987) is N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

What is the SMILES notation for N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The canonical SMILES for N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(C4=C(c5c(C)sc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1.

What is the InChIKey of N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The InChIKey is JBYQXVYIAYLKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F6NS2/c1-22-9-15-27(16-10-22)46(28-17-11-23(2)12-18-28)29-19-13-26(14-20-29)33-21-31(24(3)47-33)35-36(38(42,43)39(44,45)37(35,40)41)34-25(4)48-32-8-6-5-7-30(32)34/h5-21H,1-4H3.

What are the key properties of N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 689.79 g/mol, XLogP of 13.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 15891987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).