2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine

C61H41N3O — CID 176587100

About 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine

2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine (PubChem CID 176587100) has the molecular formula C61H41N3O and a molecular weight of 832.02 g/mol. Its IUPAC name is 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine
• PubChem CID: 176587100
• Molecular Formula: C61H41N3O
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.32
• IUPAC Name: 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4ccc4c5ccc5c6ccccc6ccc54)nc(-c4cc5c(c6oc7ccccc7c46)-c4ccccc4C5(C)C)n3)cc21
• InChI: InChI=1S/C61H41N3O/c1-60(2)49-21-10-7-16-43(49)44-27-25-35(32-51(44)60)57-62-58(45-20-13-19-37-40-29-28-38-36-15-6-5-14-34(36)24-26-39(38)41(40)30-31-42(37)45)64-59(63-57)48-33-52-55(46-17-8-11-22-50(46)61(52,3)4)56-54(48)47-18-9-12-23-53(47)65-56/h5-33H,1-4H3
• InChIKey: GIZHJLSGLNAFFB-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	16.00
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 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine?

The IUPAC name of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine (CID 176587100) is 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine.

What is the SMILES notation for 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine?

The canonical SMILES for 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4ccc4c5ccc5c6ccccc6ccc54)nc(-c4cc5c(c6oc7ccccc7c46)-c4ccccc4C5(C)C)n3)cc21.

What is the InChIKey of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine?

The InChIKey is GIZHJLSGLNAFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3O/c1-60(2)49-21-10-7-16-43(49)44-27-25-35(32-51(44)60)57-62-58(45-20-13-19-37-40-29-28-38-36-15-6-5-14-34(36)24-26-39(38)41(40)30-31-42(37)45)64-59(63-57)48-33-52-55(46-17-8-11-22-50(46)61(52,3)4)56-54(48)47-18-9-12-23-53(47)65-56/h5-33H,1-4H3.

What are the key properties of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine?

2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine has a molecular weight of 832.02 g/mol, XLogP of 16.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine is sourced from PubChem (CID 176587100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).