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

C28H27BO2 — CID 176735081

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

2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 176735081) has the molecular formula C28H27BO2 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 176735081
• Molecular Formula: C28H27BO2
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.30
• IUPAC Name: 2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: [2H]c1c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc(-c2c([2H])c(B3OC(C)(C)C(C)(C)O3)c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C28H27BO2/c1-27(2)28(3,4)31-29(30-27)24-18-23-13-8-9-16-25(23)26(19-24)22-15-10-14-21(17-22)20-11-6-5-7-12-20/h5-19H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D
• InChIKey: IFFOLEJFWYRJGK-KGDGMHNPSA-N
• XLogP: 6.47
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 176735081) is 2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc(-c2c([2H])c(B3OC(C)(C)C(C)(C)O3)c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is IFFOLEJFWYRJGK-KGDGMHNPSA-N. The full InChI is InChI=1S/C28H27BO2/c1-27(2)28(3,4)31-29(30-27)24-18-23-13-8-9-16-25(23)26(19-24)22-15-10-14-21(17-22)20-11-6-5-7-12-20/h5-19H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D.

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

2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 420.42 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 176735081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).