6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline

C50H28N4O — CID 155018836

About 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline

6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 155018836) has the molecular formula C50H28N4O and a molecular weight of 700.80 g/mol. Its IUPAC name is 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 155018836
• Molecular Formula: C50H28N4O
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.23
• IUPAC Name: 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc2cc(-c3nc(-c4ccc(-c5nc6ccccc6c6oc7ccccc7c56)cc4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)ccc2c1
• InChI: InChI=1S/C50H28N4O/c1-2-9-35-28-36(23-16-29(35)8-1)49-52-48(53-50(54-49)38-27-25-32-18-17-30-10-7-11-31-24-26-37(38)44(32)43(30)31)34-21-19-33(20-22-34)46-45-40-13-4-6-15-42(40)55-47(45)39-12-3-5-14-41(39)51-46/h1-28H
• InChIKey: IAUXZGDKXZDOIB-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	13.04
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 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline (CID 155018836) is 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline.

What is the SMILES notation for 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline?

The canonical SMILES for 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline is c1ccc2cc(-c3nc(-c4ccc(-c5nc6ccccc6c6oc7ccccc7c56)cc4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)ccc2c1.

What is the InChIKey of 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline?

The InChIKey is IAUXZGDKXZDOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O/c1-2-9-35-28-36(23-16-29(35)8-1)49-52-48(53-50(54-49)38-27-25-32-18-17-30-10-7-11-31-24-26-37(38)44(32)43(30)31)34-21-19-33(20-22-34)46-45-40-13-4-6-15-42(40)55-47(45)39-12-3-5-14-41(39)51-46/h1-28H.

What are the key properties of 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline?

6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline has a molecular weight of 700.80 g/mol, XLogP of 13.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-naphthalen-2-yl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 155018836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).