1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide

C38H23N4O- — CID 163836654

About 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide

1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide (PubChem CID 163836654) has the molecular formula C38H23N4O- and a molecular weight of 551.63 g/mol. Its IUPAC name is 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide.

Molecular Properties

• Compound Name: 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide
• PubChem CID: 163836654
• Molecular Formula: C38H23N4O-
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.19
• IUPAC Name: 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide
• SMILES: C1=Cc2oc3ccccc3c2C(c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)n2)[N-]1
• InChI: InChI=1S/C38H23N4O/c1-2-9-24(10-3-1)36-40-37(42-38(41-36)35-34-31-12-6-7-13-32(31)43-33(34)20-21-39-35)26-16-17-28-25(22-26)15-19-29-27-11-5-4-8-23(27)14-18-30(28)29/h1-22,35H/q-1
• InChIKey: OIIGBUYSDSMEKU-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 65.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide?

The IUPAC name of 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide (CID 163836654) is 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide.

What is the SMILES notation for 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide?

The canonical SMILES for 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide is C1=Cc2oc3ccccc3c2C(c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)n2)[N-]1.

What is the InChIKey of 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide?

The InChIKey is OIIGBUYSDSMEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N4O/c1-2-9-24(10-3-1)36-40-37(42-38(41-36)35-34-31-12-6-7-13-32(31)43-33(34)20-21-39-35)26-16-17-28-25(22-26)15-19-29-27-11-5-4-8-23(27)14-18-30(28)29/h1-22,35H/q-1.

What are the key properties of 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide?

1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide has a molecular weight of 551.63 g/mol, XLogP of 9.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[3,2-c]pyridin-2-ide is sourced from PubChem (CID 163836654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).