1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene

C24H5F15O — CID 177164200

About 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene

1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene (PubChem CID 177164200) has the molecular formula C24H5F15O and a molecular weight of 594.27 g/mol. Its IUPAC name is 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene.

Molecular Properties

• Compound Name: 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene
• PubChem CID: 177164200
• Molecular Formula: C24H5F15O
• Molecular Weight: 594.27 g/mol
• Exact Mass: 594.01
• IUPAC Name: 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene
• SMILES: COc1c(F)c(F)c(-c2c(F)c(F)c(Cc3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F
• InChI: InChI=1S/C24H5F15O/c1-40-24-22(38)15(31)8(16(32)23(24)39)7-6-5(12(28)19(35)20(36)14(6)30)3(9(25)13(7)29)2-4-10(26)17(33)21(37)18(34)11(4)27/h2H2,1H3
• InChIKey: FMBIUMJSPSDJRX-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.27
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene?

The IUPAC name of 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene (CID 177164200) is 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene.

What is the SMILES notation for 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene?

The canonical SMILES for 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene is COc1c(F)c(F)c(-c2c(F)c(F)c(Cc3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F.

What is the InChIKey of 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene?

The InChIKey is FMBIUMJSPSDJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H5F15O/c1-40-24-22(38)15(31)8(16(32)23(24)39)7-6-5(12(28)19(35)20(36)14(6)30)3(9(25)13(7)29)2-4-10(26)17(33)21(37)18(34)11(4)27/h2H2,1H3.

What are the key properties of 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene?

1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene has a molecular weight of 594.27 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7-hexafluoro-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-(2,3,5,6-tetrafluoro-4-methoxyphenyl)naphthalene is sourced from PubChem (CID 177164200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).