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

C32H29BO2 — CID 165090359

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

4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 165090359) has the molecular formula C32H29BO2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 165090359
• Molecular Formula: C32H29BO2
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.25
• IUPAC Name: 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
• SMILES: [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c([2H])c(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)c1[2H]
• InChI: InChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-11-7-10-24(21-30)25-14-15-29-20-28(17-16-27(29)19-25)26-13-12-22-8-5-6-9-23(22)18-26/h5-21H,1-4H3/i7D,10D,11D,21D
• InChIKey: KXMPHVWXHYZGED-FQHVDXETSA-N
• XLogP: 7.63
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	7.63
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 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane (CID 165090359) is 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-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-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane is [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c([2H])c(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)c1[2H].

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

The InChIKey is KXMPHVWXHYZGED-FQHVDXETSA-N. The full InChI is InChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-11-7-10-24(21-30)25-14-15-29-20-28(17-16-27(29)19-25)26-13-12-22-8-5-6-9-23(22)18-26/h5-21H,1-4H3/i7D,10D,11D,21D.

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

4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 460.42 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165090359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).