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

C54H35N3 — CID 122416383

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

2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 122416383) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 122416383
• Molecular Formula: C54H35N3
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.28
• IUPAC Name: 2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4cccc5c4ccc4ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C54H35N3/c1-4-15-36(16-5-1)37-27-29-39(30-28-37)51-55-52(57-53(56-51)48-25-14-24-44-43-22-11-10-17-38(43)31-33-45(44)48)40-32-34-47-46-23-12-13-26-49(46)54(50(47)35-40,41-18-6-2-7-19-41)42-20-8-3-9-21-42/h1-35H
• InChIKey: ZHVBKPNZQKKEHH-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	13.21
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-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine (CID 122416383) is 2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4cccc5c4ccc4ccccc45)n3)cc2)cc1.

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

The InChIKey is ZHVBKPNZQKKEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-4-15-36(16-5-1)37-27-29-39(30-28-37)51-55-52(57-53(56-51)48-25-14-24-44-43-22-11-10-17-38(43)31-33-45(44)48)40-32-34-47-46-23-12-13-26-49(46)54(50(47)35-40,41-18-6-2-7-19-41)42-20-8-3-9-21-42/h1-35H.

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

2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 725.90 g/mol, XLogP of 13.21, 6 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-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 122416383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).