2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

C56H37N3O — CID 170680966

About 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 170680966) has the molecular formula C56H37N3O and a molecular weight of 767.93 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
• PubChem CID: 170680966
• Molecular Formula: C56H37N3O
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.29
• IUPAC Name: 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3cccc(-c4nc(-c5ccc6c(c5)oc5cccc(-c7ccccc7)c56)nc(-c5cc6ccccc6c6ccccc56)n4)c3)c21
• InChI: InChI=1S/C56H37N3O/c1-56(2)48-27-11-10-23-44(48)45-26-13-25-41(52(45)56)35-18-12-19-37(31-35)53-57-54(59-55(58-53)47-32-36-17-6-7-20-39(36)42-21-8-9-22-43(42)47)38-29-30-46-50(33-38)60-49-28-14-24-40(51(46)49)34-15-4-3-5-16-34/h3-33H,1-2H3
• InChIKey: BWLWESIPHAFWLL-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	14.72
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 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The IUPAC name of 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 170680966) is 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2cccc(-c3cccc(-c4nc(-c5ccc6c(c5)oc5cccc(-c7ccccc7)c56)nc(-c5cc6ccccc6c6ccccc56)n4)c3)c21.

What is the InChIKey of 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The InChIKey is BWLWESIPHAFWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3O/c1-56(2)48-27-11-10-23-44(48)45-26-13-25-41(52(45)56)35-18-12-19-37(31-35)53-57-54(59-55(58-53)47-32-36-17-6-7-20-39(36)42-21-8-9-22-43(42)47)38-29-30-46-50(33-38)60-49-28-14-24-40(51(46)49)34-15-4-3-5-16-34/h3-33H,1-2H3.

What are the key properties of 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 767.93 g/mol, XLogP of 14.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 170680966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).