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

C42H35BO2 — CID 170691108

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

2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 170691108) has the molecular formula C42H35BO2 and a molecular weight of 589.59 g/mol. Its IUPAC name is 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 170691108
• Molecular Formula: C42H35BO2
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.32
• IUPAC Name: 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)c3)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C42H35BO2/c1-41(2)42(3,4)45-43(44-41)38-26-36(25-37(27-38)40-15-9-13-29-11-7-8-14-39(29)40)35-21-20-33-23-32(18-19-34(33)24-35)31-17-16-28-10-5-6-12-30(28)22-31/h5-27H,1-4H3/i7D,8D,9D,11D,13D,14D,15D
• InChIKey: CFVHHEPCWOSDFE-YAQMJQLQSA-N
• XLogP: 10.45
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	10.45
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-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 170691108) is 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c2c(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)c3)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is CFVHHEPCWOSDFE-YAQMJQLQSA-N. The full InChI is InChI=1S/C42H35BO2/c1-41(2)42(3,4)45-43(44-41)38-26-36(25-37(27-38)40-15-9-13-29-11-7-8-14-39(29)40)35-21-20-33-23-32(18-19-34(33)24-35)31-17-16-28-10-5-6-12-30(28)22-31/h5-27H,1-4H3/i7D,8D,9D,11D,13D,14D,15D.

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

2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 589.59 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 170691108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).