2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C46H34N4 — CID 171441009

About 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 171441009) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 171441009
• Molecular Formula: C46H34N4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.28
• IUPAC Name: 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cccc1C21CCCCC1
• InChI: InChI=1S/C46H34N4/c1-47-40-20-12-19-39-42(40)41-37(17-11-18-38(41)46(39)29-9-4-10-30-46)33-23-27-36(28-24-33)45-49-43(34-15-7-3-8-16-34)48-44(50-45)35-25-21-32(22-26-35)31-13-5-2-6-14-31/h2-3,5-8,11-28H,4,9-10,29-30H2
• InChIKey: FZPSUFXMYJKLKS-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	11.99
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'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 171441009) is 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cccc1C21CCCCC1.

What is the InChIKey of 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is FZPSUFXMYJKLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-47-40-20-12-19-39-42(40)41-37(17-11-18-38(41)46(39)29-9-4-10-30-46)33-23-27-36(28-24-33)45-49-43(34-15-7-3-8-16-34)48-44(50-45)35-25-21-32(22-26-35)31-13-5-2-6-14-31/h2-3,5-8,11-28H,4,9-10,29-30H2.

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

2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 642.81 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171441009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).