2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium)

C31H20F6O4Y4-4 — CID 145464135

About 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium)

2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium) (PubChem CID 145464135) has the molecular formula C31H20F6O4Y4-4 and a molecular weight of 926.11 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium).

Molecular Properties

• Compound Name: 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium)
• PubChem CID: 145464135
• Molecular Formula: C31H20F6O4Y4-4
• Molecular Weight: 926.11 g/mol
• Exact Mass: 925.75
• IUPAC Name: 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium)
• SMILES: CC1COC(c2c[c-]c(-c3c[c-]c(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)cc4)[c-]c3)[c-]c2)OC1.[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C31H20F6O4.4Y/c1-19-17-38-29(39-18-19)24-8-6-22(7-9-24)20-2-4-21(5-3-20)23-10-12-25(13-11-23)30(33,34)40-26-14-15-28(27(32)16-26)41-31(35,36)37;;;;/h2-3,8-16,19,29H,17-18H2,1H3;;;;/q-4
• InChIKey: FYMLXGVWVZEHRH-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.11
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium)?

The IUPAC name of 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium) (CID 145464135) is 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium).

What is the SMILES notation for 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium)?

The canonical SMILES for 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium) is CC1COC(c2c[c-]c(-c3c[c-]c(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)cc4)[c-]c3)[c-]c2)OC1.[Y].[Y].[Y].[Y].

What is the InChIKey of 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium)?

The InChIKey is FYMLXGVWVZEHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F6O4.4Y/c1-19-17-38-29(39-18-19)24-8-6-22(7-9-24)20-2-4-21(5-3-20)23-10-12-25(13-11-23)30(33,34)40-26-14-15-28(27(32)16-26)41-31(35,36)37;;;;/h2-3,8-16,19,29H,17-18H2,1H3;;;;/q-4;;;;.

What are the key properties of 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium)?

2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium) has a molecular weight of 926.11 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diid-1-yl]-5-methyl-1,3-dioxane;tetrakis(yttrium) is sourced from PubChem (CID 145464135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).