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

C53H34N4 — CID 162776039

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

2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 162776039) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162776039
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)ccc1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H34N4/c1-54-48-24-14-23-47-49(48)45-35-42(33-34-46(45)53(47,43-19-10-4-11-20-43)44-21-12-5-13-22-44)38-27-31-41(32-28-38)52-56-50(39-17-8-3-9-18-39)55-51(57-52)40-29-25-37(26-30-40)36-15-6-2-7-16-36/h2-35H
• InChIKey: CVKIOVPTXSDVSZ-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-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 162776039) is 2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)ccc1C2(c1ccccc1)c1ccccc1.

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

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

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

2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-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-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162776039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).