2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline

C37H29N5 — CID 170370053

About 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline

2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline (PubChem CID 170370053) has the molecular formula C37H29N5 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline
• PubChem CID: 170370053
• Molecular Formula: C37H29N5
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline
• SMILES: c1ccc2c(c1)c1ccccc1c1cc(-c3ccc4ccc5ccc(N6CCCN7CCCN=C76)nc5c4n3)ccc21
• InChI: InChI=1S/C37H29N5/c1-2-9-29-27(7-1)28-8-3-4-10-30(28)32-23-26(13-16-31(29)32)33-17-14-24-11-12-25-15-18-34(40-36(25)35(24)39-33)42-22-6-21-41-20-5-19-38-37(41)42/h1-4,7-18,23H,5-6,19-22H2
• InChIKey: BTUFXFFSVSRVGQ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 44.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline?

The IUPAC name of 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline (CID 170370053) is 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline.

What is the SMILES notation for 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline?

The canonical SMILES for 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline is c1ccc2c(c1)c1ccccc1c1cc(-c3ccc4ccc5ccc(N6CCCN7CCCN=C76)nc5c4n3)ccc21.

What is the InChIKey of 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline?

The InChIKey is BTUFXFFSVSRVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5/c1-2-9-29-27(7-1)28-8-3-4-10-30(28)32-23-26(13-16-31(29)32)33-17-14-24-11-12-25-15-18-34(40-36(25)35(24)39-33)42-22-6-21-41-20-5-19-38-37(41)42/h1-4,7-18,23H,5-6,19-22H2.

What are the key properties of 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline?

2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline has a molecular weight of 543.67 g/mol, XLogP of 8.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9-triphenylen-2-yl-1,10-phenanthroline is sourced from PubChem (CID 170370053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).