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

C34H29BO3 — CID 171731224

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

4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 171731224) has the molecular formula C34H29BO3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 171731224
• Molecular Formula: C34H29BO3
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.28
• IUPAC Name: 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
• SMILES: [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c([2H])c(-c2c([2H])c([2H])c3c([2H])c(-c4cccc5oc6ccccc6c45)c([2H])c([2H])c3c2[2H])c1[2H]
• InChI: InChI=1S/C34H29BO3/c1-33(2)34(3,4)38-35(37-33)27-10-7-9-22(21-27)23-15-16-25-20-26(18-17-24(25)19-23)28-12-8-14-31-32(28)29-11-5-6-13-30(29)36-31/h5-21H,1-4H3/i7D,9D,10D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: BENCOIJJJNWKJK-JYCGRMTFSA-N
• XLogP: 8.37
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	8.37
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 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane (CID 171731224) is 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane is [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c([2H])c(-c2c([2H])c([2H])c3c([2H])c(-c4cccc5oc6ccccc6c45)c([2H])c([2H])c3c2[2H])c1[2H].

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

The InChIKey is BENCOIJJJNWKJK-JYCGRMTFSA-N. The full InChI is InChI=1S/C34H29BO3/c1-33(2)34(3,4)38-35(37-33)27-10-7-9-22(21-27)23-15-16-25-20-26(18-17-24(25)19-23)28-12-8-14-31-32(28)29-11-5-6-13-30(29)36-31/h5-21H,1-4H3/i7D,9D,10D,15D,16D,17D,18D,19D,20D,21D.

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

4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 506.48 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 171731224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).