2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine

C56H35N3 — CID 166751845

About 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine

2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 166751845) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 166751845
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc3-4)n2)cc1
• InChI: InChI=1S/C56H35N3/c1-5-14-39(15-6-1)53-57-54(40-16-7-2-8-17-40)59-55(58-53)42-28-31-46-48-34-41(45-30-26-38-25-24-36-18-13-19-37-27-32-47(45)52(38)51(36)37)29-33-49(48)56(50(46)35-42,43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-35H
• InChIKey: ODSQXJFQPVGUSK-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	13.80
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-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine (CID 166751845) is 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc3-4)n2)cc1.

What is the InChIKey of 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is ODSQXJFQPVGUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c1-5-14-39(15-6-1)53-57-54(40-16-7-2-8-17-40)59-55(58-53)42-28-31-46-48-34-41(45-30-26-38-25-24-36-18-13-19-37-27-32-47(45)52(38)51(36)37)29-33-49(48)56(50(46)35-42,43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-35H.

What are the key properties of 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine?

2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 749.92 g/mol, XLogP of 13.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-diphenyl-6-pyren-1-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166751845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).