2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H22BF7O2 — CID 174245870

About 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174245870) has the molecular formula C32H22BF7O2 and a molecular weight of 582.32 g/mol. Its IUPAC name is 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 174245870
• Molecular Formula: C32H22BF7O2
• Molecular Weight: 582.32 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3cc(-c4cccc(-c5c(F)c(F)c(F)c6c(F)c(F)c(F)c(F)c56)c4)ccc3c2)OC1(C)C
• InChI: InChI=1S/C32H22BF7O2/c1-31(2)32(3,4)42-33(41-31)20-11-10-17-12-16(8-9-18(17)14-20)15-6-5-7-19(13-15)21-22-23(26(36)28(38)24(21)34)27(37)30(40)29(39)25(22)35/h5-14H,1-4H3
• InChIKey: CWYIJRNXJUHLOW-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.32
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174245870) is 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3cc(-c4cccc(-c5c(F)c(F)c(F)c6c(F)c(F)c(F)c(F)c56)c4)ccc3c2)OC1(C)C.

What is the InChIKey of 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is CWYIJRNXJUHLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BF7O2/c1-31(2)32(3,4)42-33(41-31)20-11-10-17-12-16(8-9-18(17)14-20)15-6-5-7-19(13-15)21-22-23(26(36)28(38)24(21)34)27(37)30(40)29(39)25(22)35/h5-14H,1-4H3.

What are the key properties of 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 582.32 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174245870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).