2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine

C44H34N4 — CID 168798709

About 2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine

2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 168798709) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 168798709
• Molecular Formula: C44H34N4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.28
• IUPAC Name: 2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c2-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2C32C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C44H34N4/c1-45-35-18-15-29(16-19-35)36-13-8-14-38-40(36)37-20-17-32(26-39(37)44(38)33-22-27-21-28(24-33)25-34(44)23-27)43-47-41(30-9-4-2-5-10-30)46-42(48-43)31-11-6-3-7-12-31/h2-20,26-28,33-34H,21-25H2
• InChIKey: OBXWFJIFVCGUTB-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	10.81
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-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine (CID 168798709) is 2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2cccc3c2-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2C32C3CC4CC(C3)CC2C4)cc1.

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

The InChIKey is OBXWFJIFVCGUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c1-45-35-18-15-29(16-19-35)36-13-8-14-38-40(36)37-20-17-32(26-39(37)44(38)33-22-27-21-28(24-33)25-34(44)23-27)43-47-41(30-9-4-2-5-10-30)46-42(48-43)31-11-6-3-7-12-31/h2-20,26-28,33-34H,21-25H2.

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

2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 618.78 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 168798709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).