9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine

C42H28N4O — CID 166801665

About 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine

9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 166801665) has the molecular formula C42H28N4O and a molecular weight of 604.71 g/mol. Its IUPAC name is 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 166801665
• Molecular Formula: C42H28N4O
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.23
• IUPAC Name: 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
• SMILES: C1=Cc2oc3cccc(C4=NC(c5ccc6ccccc6c5)N=C(c5ccc6c(ccc7ccc8ccccc8c76)c5)N4)c3c2CN1
• InChI: InChI=1S/C42H28N4O/c1-2-8-28-22-30(17-12-25(28)6-1)40-44-41(46-42(45-40)34-10-5-11-37-39(34)35-24-43-21-20-36(35)47-37)31-18-19-33-29(23-31)16-15-27-14-13-26-7-3-4-9-32(26)38(27)33/h1-23,40,43H,24H2,(H,44,45,46)
• InChIKey: GRDXFBURYBGDQA-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 61.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
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 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine (CID 166801665) is 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine.

What is the SMILES notation for 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?

The canonical SMILES for 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine is C1=Cc2oc3cccc(C4=NC(c5ccc6ccccc6c5)N=C(c5ccc6c(ccc7ccc8ccccc8c76)c5)N4)c3c2CN1.

What is the InChIKey of 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?

The InChIKey is GRDXFBURYBGDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4O/c1-2-8-28-22-30(17-12-25(28)6-1)40-44-41(46-42(45-40)34-10-5-11-37-39(34)35-24-43-21-20-36(35)47-37)31-18-19-33-29(23-31)16-15-27-14-13-26-7-3-4-9-32(26)38(27)33/h1-23,40,43H,24H2,(H,44,45,46).

What are the key properties of 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?

9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 604.71 g/mol, XLogP of 9.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 166801665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).