2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine

C42H34N4 — CID 168808393

About 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 168808393) has the molecular formula C42H34N4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 168808393
• Molecular Formula: C42H34N4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c3ccccc23)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C42H34N4/c1-43-38-23-32(16-17-36(38)41-45-39(30-10-4-2-5-11-30)44-40(46-41)31-12-6-3-7-13-31)33-18-19-37(35-15-9-8-14-34(33)35)42-24-27-20-28(25-42)22-29(21-27)26-42/h2-19,23,27-29H,20-22,24-26H2
• InChIKey: PIGCBBADZBZABX-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	10.71
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-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine (CID 168808393) is 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c3ccccc23)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is PIGCBBADZBZABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4/c1-43-38-23-32(16-17-36(38)41-45-39(30-10-4-2-5-11-30)44-40(46-41)31-12-6-3-7-13-31)33-18-19-37(35-15-9-8-14-34(33)35)42-24-27-20-28(25-42)22-29(21-27)26-42/h2-19,23,27-29H,20-22,24-26H2.

What are the key properties of 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 594.76 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 168808393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).