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

C22H23BO2 — CID 177076655

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

2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177076655) has the molecular formula C22H23BO2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 177076655
• Molecular Formula: C22H23BO2
• Molecular Weight: 341.30 g/mol
• Exact Mass: 341.25
• IUPAC Name: 2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c(B4OC(C)(C)C(C)(C)O4)c23)c([2H])c1[2H]
• InChI: InChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)19-15-9-13-17-12-8-14-18(20(17)19)16-10-6-5-7-11-16/h5-15H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D
• InChIKey: XZNBUEPOEJXZLD-RFSRMPAJSA-N
• XLogP: 4.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.30
LogP ≤ 5	4.81
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-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177076655) is 2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c(B4OC(C)(C)C(C)(C)O4)c23)c([2H])c1[2H].

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

The InChIKey is XZNBUEPOEJXZLD-RFSRMPAJSA-N. The full InChI is InChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)19-15-9-13-17-12-8-14-18(20(17)19)16-10-6-5-7-11-16/h5-15H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D.

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

2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 341.30 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177076655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).