2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine

C61H37N6O+ — CID 154627955

About 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine

2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 154627955) has the molecular formula C61H37N6O+ and a molecular weight of 870.01 g/mol. Its IUPAC name is 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 154627955
• Molecular Formula: C61H37N6O+
• Molecular Weight: 870.01 g/mol
• Exact Mass: 869.30
• IUPAC Name: 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c5c(ccc34)C3(c4ccccc4-c4cc(-[n+]6cnc(-c7ccccc7)nc6-c6ccccc6)ccc43)c3ccccc3-5)n2)cc1
• InChI: InChI=1S/C61H37N6O/c1-5-18-38(19-6-1)56-62-37-67(60(66-56)41-24-11-4-12-25-41)42-32-34-51-48(36-42)43-26-13-15-30-49(43)61(51)50-31-16-14-27-46(50)53-52(61)35-33-45-44-28-17-29-47(54(44)68-55(45)53)59-64-57(39-20-7-2-8-21-39)63-58(65-59)40-22-9-3-10-23-40/h1-37H/q+1
• InChIKey: KTCRJBVYYSXGHE-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 81.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.01
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine (CID 154627955) is 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c5c(ccc34)C3(c4ccccc4-c4cc(-[n+]6cnc(-c7ccccc7)nc6-c6ccccc6)ccc43)c3ccccc3-5)n2)cc1.

What is the InChIKey of 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is KTCRJBVYYSXGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N6O/c1-5-18-38(19-6-1)56-62-37-67(60(66-56)41-24-11-4-12-25-41)42-32-34-51-48(36-42)43-26-13-15-30-49(43)61(51)50-31-16-14-27-46(50)53-52(61)35-33-45-44-28-17-29-47(54(44)68-55(45)53)59-64-57(39-20-7-2-8-21-39)63-58(65-59)40-22-9-3-10-23-40/h1-37H/q+1.

What are the key properties of 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 870.01 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-diphenyl-1,3,5-triazin-1-ium-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 154627955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).