2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine

C27H24N4O2 — CID 126499500

About 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine

2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine (PubChem CID 126499500) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 126499500
• Molecular Formula: C27H24N4O2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.19
• IUPAC Name: 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine
• SMILES: CC#CCCC#CCCc1cc2c(Oc3ccccc3)nc(-c3cccc(OC)n3)nn2c1
• InChI: InChI=1S/C27H24N4O2/c1-3-4-5-6-7-8-10-14-21-19-24-27(33-22-15-11-9-12-16-22)29-26(30-31(24)20-21)23-17-13-18-25(28-23)32-2/h9,11-13,15-20H,5-6,10,14H2,1-2H3
• InChIKey: BZAQJWSMTXNPKC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 61.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine (CID 126499500) is 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine is CC#CCCC#CCCc1cc2c(Oc3ccccc3)nc(-c3cccc(OC)n3)nn2c1.

What is the InChIKey of 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is BZAQJWSMTXNPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-3-4-5-6-7-8-10-14-21-19-24-27(33-22-15-11-9-12-16-22)29-26(30-31(24)20-21)23-17-13-18-25(28-23)32-2/h9,11-13,15-20H,5-6,10,14H2,1-2H3.

What are the key properties of 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine?

2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 436.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 126499500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).