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

C128H124N6O6 — CID 165109043

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

5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol (PubChem CID 165109043) has the molecular formula C128H124N6O6 and a molecular weight of 1842.44 g/mol. Its IUPAC name is 5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol.

Molecular Properties

• Compound Name: 5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
• PubChem CID: 165109043
• Molecular Formula: C128H124N6O6
• Molecular Weight: 1842.44 g/mol
• Exact Mass: 1840.96
• IUPAC Name: 5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
• SMILES: CCCCC(CC)COc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCCCCCCCCCOc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)nc(-c3ccccc3)n2)c(O)c1.CCCCCCCCCCCCOc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1
• InChI: InChI=1S/2C44H44N2O2.C40H36N2O2/c1-2-3-4-5-6-7-8-9-10-14-28-48-35-24-27-38(41(47)29-35)40-30-39(45-44(46-40)34-16-12-11-13-17-34)36-25-22-33-21-20-31-18-15-19-32-23-26-37(36)43(33)42(31)32;1-2-3-4-5-6-7-8-9-10-14-28-48-35-24-27-38(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;1-3-5-10-26(4-2)25-44-31-19-22-34(37(43)23-31)36-24-35(27-11-7-6-8-12-27)41-40(42-36)33-21-18-30-16-15-28-13-9-14-29-17-20-32(33)39(30)38(28)29/h2*11-13,15-27,29-30,47H,2-10,14,28H2,1H3;6-9,11-24,26,43H,3-5,10,25H2,1-2H3
• InChIKey: ZQGBHCGXMHZCMU-UHFFFAOYSA-N
• XLogP: 35.44
• TPSA: 165.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.44
LogP ≤ 5	35.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol (CID 165109043) is 5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol.

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

The canonical SMILES for 5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol is CCCCC(CC)COc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCCCCCCCCCOc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)nc(-c3ccccc3)n2)c(O)c1.CCCCCCCCCCCCOc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.

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

The InChIKey is ZQGBHCGXMHZCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H44N2O2.C40H36N2O2/c1-2-3-4-5-6-7-8-9-10-14-28-48-35-24-27-38(41(47)29-35)40-30-39(45-44(46-40)34-16-12-11-13-17-34)36-25-22-33-21-20-31-18-15-19-32-23-26-37(36)43(33)42(31)32;1-2-3-4-5-6-7-8-9-10-14-28-48-35-24-27-38(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;1-3-5-10-26(4-2)25-44-31-19-22-34(37(43)23-31)36-24-35(27-11-7-6-8-12-27)41-40(42-36)33-21-18-30-16-15-28-13-9-14-29-17-20-32(33)39(30)38(28)29/h2*11-13,15-27,29-30,47H,2-10,14,28H2,1H3;6-9,11-24,26,43H,3-5,10,25H2,1-2H3.

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

5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol has a molecular weight of 1842.44 g/mol, XLogP of 35.44, 40 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol is sourced from PubChem (CID 165109043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).