2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol

C99H95N9O9 — CID 165071742

About 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol

2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol (PubChem CID 165071742) has the molecular formula C99H95N9O9 and a molecular weight of 1554.90 g/mol. Its IUPAC name is 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
• PubChem CID: 165071742
• Molecular Formula: C99H95N9O9
• Molecular Weight: 1554.90 g/mol
• Exact Mass: 1553.73
• IUPAC Name: 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
• SMILES: CCCCC(CC)COc1nc(-c2ccc(OCC)cc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1.CCCCC(CC)COc1nc(-c2ccc3cc4ccccc4cc3c2)nc(-c2ccc(OCC)cc2O)n1.CCOc1ccc(-c2nc(OCC)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1
• InChI: InChI=1S/C37H37N3O3.C33H35N3O3.C29H23N3O3/c1-4-7-12-24(5-2)23-43-37-39-35(31-20-18-26(42-6-3)21-34(31)41)38-36(40-37)33-22-32-27-14-9-8-13-25(27)17-19-30(32)28-15-10-11-16-29(28)33;1-4-7-10-22(5-2)21-39-33-35-31(34-32(36-33)29-16-15-28(38-6-3)20-30(29)37)26-14-13-25-17-23-11-8-9-12-24(23)18-27(25)19-26;1-3-34-20-12-15-23(24(33)16-20)28-30-27(31-29(32-28)35-4-2)22-14-11-19-9-8-17-6-5-7-18-10-13-21(22)26(19)25(17)18/h8-11,13-22,24,41H,4-7,12,23H2,1-3H3;8-9,11-20,22,37H,4-7,10,21H2,1-3H3;5-16,33H,3-4H2,1-2H3
• InChIKey: SWMWMDVXLGRLCA-UHFFFAOYSA-N
• XLogP: 24.18
• TPSA: 232.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.90
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol?

The IUPAC name of 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol (CID 165071742) is 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol.

What is the SMILES notation for 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol?

The canonical SMILES for 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol is CCCCC(CC)COc1nc(-c2ccc(OCC)cc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1.CCCCC(CC)COc1nc(-c2ccc3cc4ccccc4cc3c2)nc(-c2ccc(OCC)cc2O)n1.CCOc1ccc(-c2nc(OCC)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.

What is the InChIKey of 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol?

The InChIKey is SWMWMDVXLGRLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O3.C33H35N3O3.C29H23N3O3/c1-4-7-12-24(5-2)23-43-37-39-35(31-20-18-26(42-6-3)21-34(31)41)38-36(40-37)33-22-32-27-14-9-8-13-25(27)17-19-30(32)28-15-10-11-16-29(28)33;1-4-7-10-22(5-2)21-39-33-35-31(34-32(36-33)29-16-15-28(38-6-3)20-30(29)37)26-14-13-25-17-23-11-8-9-12-24(23)18-27(25)19-26;1-3-34-20-12-15-23(24(33)16-20)28-30-27(31-29(32-28)35-4-2)22-14-11-19-9-8-17-6-5-7-18-10-13-21(22)26(19)25(17)18/h8-11,13-22,24,41H,4-7,12,23H2,1-3H3;8-9,11-20,22,37H,4-7,10,21H2,1-3H3;5-16,33H,3-4H2,1-2H3.

What are the key properties of 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol?

2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol has a molecular weight of 1554.90 g/mol, XLogP of 24.18, 28 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 165071742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).