2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine

C59H38N4 — CID 162775952

About 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine

2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 162775952) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 162775952
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc3)cc1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C59H38N4/c1-60-51-32-34-54-53(39-51)52-33-31-45(38-55(52)59(54,49-23-13-5-14-24-49)50-25-15-6-16-26-50)42-27-29-44(30-28-42)57-61-56(43-21-11-4-12-22-43)62-58(63-57)48-36-46(40-17-7-2-8-18-40)35-47(37-48)41-19-9-3-10-20-41/h2-39H
• InChIKey: DUKDPHLGXDBIAZ-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 162775952) is 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc3)cc1C2(c1ccccc1)c1ccccc1.

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

The InChIKey is DUKDPHLGXDBIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-60-51-32-34-54-53(39-51)52-33-31-45(38-55(52)59(54,49-23-13-5-14-24-49)50-25-15-6-16-26-50)42-27-29-44(30-28-42)57-61-56(43-21-11-4-12-22-43)62-58(63-57)48-36-46(40-17-7-2-8-18-40)35-47(37-48)41-19-9-3-10-20-41/h2-39H.

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

2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 802.98 g/mol, XLogP of 14.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 162775952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).