2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

C58H42N4 — CID 146633325

About 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (PubChem CID 146633325) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• PubChem CID: 146633325
• Molecular Formula: C58H42N4
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.34
• IUPAC Name: 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• SMILES: C=C/C=C(\C=C(/C)c1ccc2c(c1)-c1ccccc1C2(c1ccccc1)c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
• InChI: InChI=1S/C58H42N4/c1-3-16-47(37-40(2)46-34-35-54-52(38-46)51-24-13-14-25-53(51)58(54,49-20-9-5-10-21-49)50-22-11-6-12-23-50)41-26-30-44(31-27-41)56-60-55(43-17-7-4-8-18-43)61-57(62-56)45-32-28-42(29-33-45)48-19-15-36-59-39-48/h3-39H,1H2,2H3/b40-37+,47-16+
• InChIKey: CLGYDVWKONEPIK-WIGRKMRFSA-N
• XLogP: 13.97
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (CID 146633325) is 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is C=C/C=C(\C=C(/C)c1ccc2c(c1)-c1ccccc1C2(c1ccccc1)c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.

What is the InChIKey of 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The InChIKey is CLGYDVWKONEPIK-WIGRKMRFSA-N. The full InChI is InChI=1S/C58H42N4/c1-3-16-47(37-40(2)46-34-35-54-52(38-46)51-24-13-14-25-53(51)58(54,49-20-9-5-10-21-49)50-22-11-6-12-23-50)41-26-30-44(31-27-41)56-60-55(43-17-7-4-8-18-43)61-57(62-56)45-32-28-42(29-33-45)48-19-15-36-59-39-48/h3-39H,1H2,2H3/b40-37+,47-16+.

What are the key properties of 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine has a molecular weight of 795.00 g/mol, XLogP of 13.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146633325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).