2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine

C136H91N9O21 — CID 158876230

About 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine

2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine (PubChem CID 158876230) has the molecular formula C136H91N9O21 and a molecular weight of 2187.27 g/mol. Its IUPAC name is 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine
• PubChem CID: 158876230
• Molecular Formula: C136H91N9O21
• Molecular Weight: 2187.27 g/mol
• Exact Mass: 2185.63
• IUPAC Name: 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine
• SMILES: C#CCOc1cc(OCC#C)c(-c2nc(-c3c(OCC#C)cc(OCC#C)cc3OCC#C)nc(-c3c(OCC#C)cc(OCC#C)cc3OCC#C)n2)c(OCC#C)c1.C#CCOc1cc(OCC#C)c(-c2nc(-c3c(OCC#C)cc(OCC#C)cc3OCC#C)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(OCC#C)c1.C#CCOc1ccc(-c2nc(-c3ccc(OCC#C)cc3OCC#C)nc(-c3ccc(OCC#C)cc3OCC#C)n2)c(OCC#C)c1
• InChI: InChI=1S/C49H31N3O6.C48H33N3O9.C39H27N3O6/c1-7-22-53-35-28-39(55-24-9-3)45(40(29-35)56-25-10-4)48-50-47(38-21-19-34-17-16-32-14-13-15-33-18-20-37(38)44(34)43(32)33)51-49(52-48)46-41(57-26-11-5)30-36(54-23-8-2)31-42(46)58-27-12-6;1-10-19-52-34-28-37(55-22-13-4)43(38(29-34)56-23-14-5)46-49-47(44-39(57-24-15-6)30-35(53-20-11-2)31-40(44)58-25-16-7)51-48(50-46)45-41(59-26-17-8)32-36(54-21-12-3)33-42(45)60-27-18-9;1-7-19-43-28-13-16-31(34(25-28)46-22-10-4)37-40-38(32-17-14-29(44-20-8-2)26-35(32)47-23-11-5)42-39(41-37)33-18-15-30(45-21-9-3)27-36(33)48-24-12-6/h1-6,13-21,28-31H,22-27H2;1-9,28-33H,19-27H2;1-6,13-18,25-27H,19-24H2
• InChIKey: JCLTVQOCHFXRAS-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 309.84 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 51
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2187.27
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine?

The IUPAC name of 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine (CID 158876230) is 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine is C#CCOc1cc(OCC#C)c(-c2nc(-c3c(OCC#C)cc(OCC#C)cc3OCC#C)nc(-c3c(OCC#C)cc(OCC#C)cc3OCC#C)n2)c(OCC#C)c1.C#CCOc1cc(OCC#C)c(-c2nc(-c3c(OCC#C)cc(OCC#C)cc3OCC#C)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(OCC#C)c1.C#CCOc1ccc(-c2nc(-c3ccc(OCC#C)cc3OCC#C)nc(-c3ccc(OCC#C)cc3OCC#C)n2)c(OCC#C)c1.

What is the InChIKey of 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine?

The InChIKey is JCLTVQOCHFXRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O6.C48H33N3O9.C39H27N3O6/c1-7-22-53-35-28-39(55-24-9-3)45(40(29-35)56-25-10-4)48-50-47(38-21-19-34-17-16-32-14-13-15-33-18-20-37(38)44(34)43(32)33)51-49(52-48)46-41(57-26-11-5)30-36(54-23-8-2)31-42(46)58-27-12-6;1-10-19-52-34-28-37(55-22-13-4)43(38(29-34)56-23-14-5)46-49-47(44-39(57-24-15-6)30-35(53-20-11-2)31-40(44)58-25-16-7)51-48(50-46)45-41(59-26-17-8)32-36(54-21-12-3)33-42(45)60-27-18-9;1-7-19-43-28-13-16-31(34(25-28)46-22-10-4)37-40-38(32-17-14-29(44-20-8-2)26-35(32)47-23-11-5)42-39(41-37)33-18-15-30(45-21-9-3)27-36(33)48-24-12-6/h1-6,13-21,28-31H,22-27H2;1-9,28-33H,19-27H2;1-6,13-18,25-27H,19-24H2.

What are the key properties of 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine?

2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine has a molecular weight of 2187.27 g/mol, XLogP of 17.77, 51 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine is sourced from PubChem (CID 158876230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).