2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H27BO3 — CID 177107346

About 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177107346) has the molecular formula C30H27BO3 and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 177107346
• Molecular Formula: C30H27BO3
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.30
• IUPAC Name: 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c(B6OC(C)(C)C(C)(C)O6)c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)23-17-18-25-27(19-23)32-26-12-8-11-24(28(25)26)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-19H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D
• InChIKey: LBCRZVCYVSRLBU-KKGVAORWSA-N
• XLogP: 7.22
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177107346) is 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c(B6OC(C)(C)C(C)(C)O6)c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is LBCRZVCYVSRLBU-KKGVAORWSA-N. The full InChI is InChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)23-17-18-25-27(19-23)32-26-12-8-11-24(28(25)26)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-19H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D.

What are the key properties of 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 461.45 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177107346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).