10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide

C38H23N4O- — CID 163753916

About 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide

10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide (PubChem CID 163753916) has the molecular formula C38H23N4O- and a molecular weight of 551.63 g/mol. Its IUPAC name is 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide.

Molecular Properties

• Compound Name: 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide
• PubChem CID: 163753916
• Molecular Formula: C38H23N4O-
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.19
• IUPAC Name: 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide
• SMILES: C1=Cc2cc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4c3cc2C[N-]1
• InChI: InChI=1S/C38H23N4O/c1-2-8-24(9-3-1)36-40-37(27-15-16-30-26(19-27)14-13-23-7-4-5-10-29(23)30)42-38(41-36)31-11-6-12-33-35(31)32-20-28-22-39-18-17-25(28)21-34(32)43-33/h1-21H,22H2/q-1
• InChIKey: LSJUNRQPDKFSHH-UHFFFAOYSA-N
• XLogP: 9.94
• 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	9.94
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 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide?

The IUPAC name of 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide (CID 163753916) is 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide.

What is the SMILES notation for 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide?

The canonical SMILES for 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide is C1=Cc2cc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4c3cc2C[N-]1.

What is the InChIKey of 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide?

The InChIKey is LSJUNRQPDKFSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N4O/c1-2-8-24(9-3-1)36-40-37(27-15-16-30-26(19-27)14-13-23-7-4-5-10-29(23)30)42-38(41-36)31-11-6-12-33-35(31)32-20-28-22-39-18-17-25(28)21-34(32)43-33/h1-21H,22H2/q-1.

What are the key properties of 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide?

10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide has a molecular weight of 551.63 g/mol, XLogP of 9.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide is sourced from PubChem (CID 163753916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).