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

C40H30N4 — CID 171440618

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

2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 171440618) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 171440618
• Molecular Formula: C40H30N4
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc1C21CCCCC1
• InChI: InChI=1S/C40H30N4/c1-41-34-20-12-19-33-36(34)35-31(17-11-18-32(35)40(33)25-9-4-10-26-40)27-21-23-30(24-22-27)39-43-37(28-13-5-2-6-14-28)42-38(44-39)29-15-7-3-8-16-29/h2-3,5-8,11-24H,4,9-10,25-26H2
• InChIKey: RKZCQWYWXLFOJI-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	10.32
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]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 171440618) is 2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

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

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

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

The InChIKey is RKZCQWYWXLFOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c1-41-34-20-12-19-33-36(34)35-31(17-11-18-32(35)40(33)25-9-4-10-26-40)27-21-23-30(24-22-27)39-43-37(28-13-5-2-6-14-28)42-38(44-39)29-15-7-3-8-16-29/h2-3,5-8,11-24H,4,9-10,25-26H2.

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

2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 566.71 g/mol, XLogP of 10.32, 4 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]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 171440618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).