[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid

C38H23BO2 — CID 156890422

About [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid

[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid (PubChem CID 156890422) has the molecular formula C38H23BO2 and a molecular weight of 543.54 g/mol. Its IUPAC name is [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid
• PubChem CID: 156890422
• Molecular Formula: C38H23BO2
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.31
• IUPAC Name: [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid
• SMILES: [2H]c1c(B(O)O)c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)c([2H])c1-c1c([2H])c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c1c2c34
• InChI: InChI=1S/C38H23BO2/c40-39(41)30-20-28(31-15-11-26-9-7-22-3-1-5-24-13-17-33(31)37(26)35(22)24)19-29(21-30)32-16-12-27-10-8-23-4-2-6-25-14-18-34(32)38(27)36(23)25/h1-21,40-41H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: CUEFDSGCXNGFNK-DWNMPCLQSA-N
• XLogP: 8.50
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid?

The IUPAC name of [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid (CID 156890422) is [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid.

What is the SMILES notation for [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid?

The canonical SMILES for [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid is [2H]c1c(B(O)O)c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)c([2H])c1-c1c([2H])c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c1c2c34.

What is the InChIKey of [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid?

The InChIKey is CUEFDSGCXNGFNK-DWNMPCLQSA-N. The full InChI is InChI=1S/C38H23BO2/c40-39(41)30-20-28(31-15-11-26-9-7-22-3-1-5-24-13-17-33(31)37(26)35(22)24)19-29(21-30)32-16-12-27-10-8-23-4-2-6-25-14-18-34(32)38(27)36(23)25/h1-21,40-41H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid?

[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid has a molecular weight of 543.54 g/mol, XLogP of 8.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid is sourced from PubChem (CID 156890422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).