2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

C55H34N4 — CID 162776463

About 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 162776463) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• PubChem CID: 162776463
• Molecular Formula: C55H34N4
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.28
• IUPAC Name: 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cccc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)c3)c1-2
• InChI: InChI=1S/C55H34N4/c1-56-42-32-33-48-50(35-42)55(40-22-4-2-5-23-40,41-24-6-3-7-25-41)49-31-15-28-45(51(48)49)38-20-12-21-39(34-38)52-57-53(46-29-13-18-36-16-8-10-26-43(36)46)59-54(58-52)47-30-14-19-37-17-9-11-27-44(37)47/h2-35H
• InChIKey: ZRDRGZVLQZNWAU-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	13.76
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-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The IUPAC name of 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 162776463) is 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cccc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)c3)c1-2.

What is the InChIKey of 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The InChIKey is ZRDRGZVLQZNWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4/c1-56-42-32-33-48-50(35-42)55(40-22-4-2-5-23-40,41-24-6-3-7-25-41)49-31-15-28-45(51(48)49)38-20-12-21-39(34-38)52-57-53(46-29-13-18-36-16-8-10-26-43(36)46)59-54(58-52)47-30-14-19-37-17-9-11-27-44(37)47/h2-35H.

What are the key properties of 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 750.91 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(7-isocyano-9,9-diphenylfluoren-4-yl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 162776463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).