2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine

C62H39N3 — CID 166751908

About 2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166751908) has the molecular formula C62H39N3 and a molecular weight of 826.02 g/mol. Its IUPAC name is 2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 166751908
• Molecular Formula: C62H39N3
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.31
• IUPAC Name: 2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc3-4)n2)cc1
• InChI: InChI=1S/C62H39N3/c1-5-14-45(15-6-1)59-63-60(46-16-7-2-8-17-46)65-61(64-59)48-32-35-52-54-38-47(33-37-55(54)62(56(52)39-48,49-20-9-3-10-21-49)50-22-11-4-12-23-50)40-24-26-41(27-25-40)51-34-30-44-29-28-42-18-13-19-43-31-36-53(51)58(44)57(42)43/h1-39H
• InChIKey: DTTUYRRUBVXCCZ-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	15.47
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-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 166751908) is 2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc3-4)n2)cc1.

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

The InChIKey is DTTUYRRUBVXCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3/c1-5-14-45(15-6-1)59-63-60(46-16-7-2-8-17-46)65-61(64-59)48-32-35-52-54-38-47(33-37-55(54)62(56(52)39-48,49-20-9-3-10-21-49)50-22-11-4-12-23-50)40-24-26-41(27-25-40)51-34-30-44-29-28-42-18-13-19-43-31-36-53(51)58(44)57(42)43/h1-39H.

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

2-[9,9-diphenyl-6-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 826.02 g/mol, XLogP of 15.47, 7 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-(4-pyren-1-ylphenyl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166751908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).