2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine

C60H39N3 — CID 122416419

About 2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine

2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine (PubChem CID 122416419) has the molecular formula C60H39N3 and a molecular weight of 801.99 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine
• PubChem CID: 122416419
• Molecular Formula: C60H39N3
• Molecular Weight: 801.99 g/mol
• Exact Mass: 801.31
• IUPAC Name: 2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4ccc5ccc6ccccc6c5c4)n3)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C60H39N3/c1-5-17-40(18-6-1)44-33-36-52(54(37-44)41-19-7-2-8-20-41)59-62-57(45-32-31-43-30-29-42-21-13-14-26-49(42)53(43)38-45)61-58(63-59)46-34-35-51-50-27-15-16-28-55(50)60(56(51)39-46,47-22-9-3-10-23-47)48-24-11-4-12-25-48/h1-39H
• InChIKey: LOSKXXLNWONSFQ-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.99
LogP ≤ 5	14.88
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-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine?

The IUPAC name of 2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine (CID 122416419) is 2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine.

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

The canonical SMILES for 2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4ccc5ccc6ccccc6c5c4)n3)c(-c3ccccc3)c2)cc1.

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

The InChIKey is LOSKXXLNWONSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N3/c1-5-17-40(18-6-1)44-33-36-52(54(37-44)41-19-7-2-8-20-41)59-62-57(45-32-31-43-30-29-42-21-13-14-26-49(42)53(43)38-45)61-58(63-59)46-34-35-51-50-27-15-16-28-55(50)60(56(51)39-46,47-22-9-3-10-23-47)48-24-11-4-12-25-48/h1-39H.

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

2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine has a molecular weight of 801.99 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine is sourced from PubChem (CID 122416419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).