1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)

C166H189F5N4O8S — CID 161091359

About 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)

1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) (PubChem CID 161091359) has the molecular formula C166H189F5N4O8S and a molecular weight of 2495.41 g/mol. Its IUPAC name is 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone).

Molecular Properties

• Compound Name: 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)
• PubChem CID: 161091359
• Molecular Formula: C166H189F5N4O8S
• Molecular Weight: 2495.41 g/mol
• Exact Mass: 2493.41
• IUPAC Name: 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)
• SMILES: CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1
• InChI: InChI=1S/4C19H21FO.C18H21FS.4C18H21NO/c4*1-12-8-6-7-9-15(12)16-10-14(13(2)21)11-17(18(16)20)19(3,4)5;1-12-9-10-13(20-5)11-15(12)14-7-6-8-16(17(14)19)18(2,3)4;4*1-12-8-6-7-9-15(12)16-10-14(13(2)20)11-17(19-16)18(3,4)5/h4*6-11H,1-5H3;5*6-11H,1-5H3
• InChIKey: UHFJMAUHMANRCD-UHFFFAOYSA-N
• XLogP: 45.25
• TPSA: 188.12 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2495.41
LogP ≤ 5	45.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)?

The IUPAC name of 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) (CID 161091359) is 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone).

What is the SMILES notation for 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)?

The canonical SMILES for 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) is CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.

What is the InChIKey of 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)?

The InChIKey is UHFJMAUHMANRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H21FO.C18H21FS.4C18H21NO/c4*1-12-8-6-7-9-15(12)16-10-14(13(2)21)11-17(18(16)20)19(3,4)5;1-12-9-10-13(20-5)11-15(12)14-7-6-8-16(17(14)19)18(2,3)4;4*1-12-8-6-7-9-15(12)16-10-14(13(2)20)11-17(19-16)18(3,4)5/h4*6-11H,1-5H3;5*6-11H,1-5H3.

What are the key properties of 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)?

1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) has a molecular weight of 2495.41 g/mol, XLogP of 45.25, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) is sourced from PubChem (CID 161091359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).