5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol

C44H44N2O2 — CID 164768697

About 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol

5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol (PubChem CID 164768697) has the molecular formula C44H44N2O2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol.

Molecular Properties

• Compound Name: 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
• PubChem CID: 164768697
• Molecular Formula: C44H44N2O2
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.34
• IUPAC Name: 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
• SMILES: CCCCCCCCCCCCOc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1
• InChI: InChI=1S/C44H44N2O2/c1-2-3-4-5-6-7-8-9-10-14-28-48-35-24-27-38(41(47)29-35)40-30-39(31-16-12-11-13-17-31)45-44(46-40)37-26-23-34-21-20-32-18-15-19-33-22-25-36(37)43(34)42(32)33/h11-13,15-27,29-30,47H,2-10,14,28H2,1H3
• InChIKey: DQEQVJJIWJXGHG-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol?

The IUPAC name of 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol (CID 164768697) is 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol.

What is the SMILES notation for 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol?

The canonical SMILES for 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol is CCCCCCCCCCCCOc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.

What is the InChIKey of 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol?

The InChIKey is DQEQVJJIWJXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O2/c1-2-3-4-5-6-7-8-9-10-14-28-48-35-24-27-38(41(47)29-35)40-30-39(31-16-12-11-13-17-31)45-44(46-40)37-26-23-34-21-20-32-18-15-19-33-22-25-36(37)43(34)42(32)33/h11-13,15-27,29-30,47H,2-10,14,28H2,1H3.

What are the key properties of 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol?

5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol has a molecular weight of 632.85 g/mol, XLogP of 12.38, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol is sourced from PubChem (CID 164768697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).