6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine

C38H25N3O — CID 130232960

About 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine

6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine (PubChem CID 130232960) has the molecular formula C38H25N3O and a molecular weight of 539.64 g/mol. Its IUPAC name is 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine.

Molecular Properties

• Compound Name: 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine
• PubChem CID: 130232960
• Molecular Formula: C38H25N3O
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.20
• IUPAC Name: 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine
• SMILES: CC1(C)c2ccc(-c3cnc(-c4nc5ccccc5c5ccccc45)cn3)cc2-c2ccc3c(oc4ccccc43)c21
• InChI: InChI=1S/C38H25N3O/c1-38(2)30-18-15-22(19-29(30)26-16-17-28-25-11-6-8-14-34(25)42-37(28)35(26)38)32-20-40-33(21-39-32)36-27-12-4-3-9-23(27)24-10-5-7-13-31(24)41-36/h3-21H,1-2H3
• InChIKey: PKOSFRUHELWYRU-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	9.72
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 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine?

The IUPAC name of 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine (CID 130232960) is 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine.

What is the SMILES notation for 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine?

The canonical SMILES for 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine is CC1(C)c2ccc(-c3cnc(-c4nc5ccccc5c5ccccc45)cn3)cc2-c2ccc3c(oc4ccccc43)c21.

What is the InChIKey of 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine?

The InChIKey is PKOSFRUHELWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3O/c1-38(2)30-18-15-22(19-29(30)26-16-17-28-25-11-6-8-14-34(25)42-37(28)35(26)38)32-20-40-33(21-39-32)36-27-12-4-3-9-23(27)24-10-5-7-13-31(24)41-36/h3-21H,1-2H3.

What are the key properties of 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine?

6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine has a molecular weight of 539.64 g/mol, XLogP of 9.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)pyrazin-2-yl]phenanthridine is sourced from PubChem (CID 130232960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).