2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine

C52H40N4 — CID 168808603

About 2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine

2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 168808603) has the molecular formula C52H40N4 and a molecular weight of 720.92 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
• PubChem CID: 168808603
• Molecular Formula: C52H40N4
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.33
• IUPAC Name: 2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c4)nc(-c4ccc5ccccc5c4)n3)cccc12
• InChI: InChI=1S/C52H40N4/c1-53-48-16-8-13-45-46(48)14-7-15-47(45)51-55-49(40-18-17-37-11-5-6-12-39(37)26-40)54-50(56-51)43-28-41(36-9-3-2-4-10-36)27-42(29-43)38-19-21-44(22-20-38)52-30-33-23-34(31-52)25-35(24-33)32-52/h2-22,26-29,33-35H,23-25,30-32H2
• InChIKey: RQPRGVPUSQGMST-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	13.53
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-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine (CID 168808603) is 2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine is [C-]#[N+]c1cccc2c(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c4)nc(-c4ccc5ccccc5c4)n3)cccc12.

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

The InChIKey is RQPRGVPUSQGMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4/c1-53-48-16-8-13-45-46(48)14-7-15-47(45)51-55-49(40-18-17-37-11-5-6-12-39(37)26-40)54-50(56-51)43-28-41(36-9-3-2-4-10-36)27-42(29-43)38-19-21-44(22-20-38)52-30-33-23-34(31-52)25-35(24-33)32-52/h2-22,26-29,33-35H,23-25,30-32H2.

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

2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 720.92 g/mol, XLogP of 13.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 168808603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).