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

C53H34N4 — CID 162776070

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

2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 162776070) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162776070
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)ccc1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H34N4/c1-54-43-30-32-49-47(35-43)46-34-39(29-31-48(46)53(49,41-23-10-4-11-24-41)42-25-12-5-13-26-42)38-21-16-22-40(33-38)51-55-50(37-19-8-3-9-20-37)56-52(57-51)45-28-15-14-27-44(45)36-17-6-2-7-18-36/h2-35H
• InChIKey: BSYHKQKSHSFAPO-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.12
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-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 162776070) is 2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)-c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)ccc1C2(c1ccccc1)c1ccccc1.

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

The InChIKey is BSYHKQKSHSFAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-54-43-30-32-49-47(35-43)46-34-39(29-31-48(46)53(49,41-23-10-4-11-24-41)42-25-12-5-13-26-42)38-21-16-22-40(33-38)51-55-50(37-19-8-3-9-20-37)56-52(57-51)45-28-15-14-27-44(45)36-17-6-2-7-18-36/h2-35H.

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

2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 726.88 g/mol, XLogP of 13.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162776070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).