2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine

C59H43N3 — CID 118088219

About 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine (PubChem CID 118088219) has the molecular formula C59H43N3 and a molecular weight of 794.01 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine
• PubChem CID: 118088219
• Molecular Formula: C59H43N3
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.35
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine
• SMILES: Cc1c(C)c2cc(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)ccc2c2ccccc12
• InChI: InChI=1S/C59H43N3/c1-36-37(2)50-33-38(27-30-45(50)44-22-12-11-21-43(36)44)55-60-56(39-28-31-48-46-23-13-15-25-51(46)58(3,4)53(48)34-39)62-57(61-55)40-29-32-49-47-24-14-16-26-52(47)59(54(49)35-40,41-17-7-5-8-18-41)42-19-9-6-10-20-42/h5-35H,1-4H3
• InChIKey: AEBIHXJOCQTGAF-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	14.47
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-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine (CID 118088219) is 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine is Cc1c(C)c2cc(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)ccc2c2ccccc12.

What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine?

The InChIKey is AEBIHXJOCQTGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3/c1-36-37(2)50-33-38(27-30-45(50)44-22-12-11-21-43(36)44)55-60-56(39-28-31-48-46-23-13-15-25-51(46)58(3,4)53(48)34-39)62-57(61-55)40-29-32-49-47-24-14-16-26-52(47)59(54(49)35-40,41-17-7-5-8-18-41)42-19-9-6-10-20-42/h5-35H,1-4H3.

What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine?

2-(9,9-dimethylfluoren-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine has a molecular weight of 794.01 g/mol, XLogP of 14.47, 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-2-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine is sourced from PubChem (CID 118088219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).