2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

C54H37N3 — CID 135298275

About 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 135298275) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 135298275
• Molecular Formula: C54H37N3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.30
• IUPAC Name: 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)c21
• InChI: InChI=1S/C54H37N3/c1-54(2)49-27-14-13-24-45(49)46-25-15-26-47(50(46)54)53-56-51(36-28-29-44-42-22-10-9-20-40(42)41-21-11-12-23-43(41)48(44)33-36)55-52(57-53)39-31-37(34-16-5-3-6-17-34)30-38(32-39)35-18-7-4-8-19-35/h3-33H,1-2H3
• InChIKey: VBGBDCCGOZGZHX-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (CID 135298275) is 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)c21.

What is the InChIKey of 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The InChIKey is VBGBDCCGOZGZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-54(2)49-27-14-13-24-45(49)46-25-15-26-47(50(46)54)53-56-51(36-28-29-44-42-22-10-9-20-40(42)41-21-11-12-23-43(41)48(44)33-36)55-52(57-53)39-31-37(34-16-5-3-6-17-34)30-38(32-39)35-18-7-4-8-19-35/h3-33H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 727.91 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 135298275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).