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

C38H24N4 — CID 158503468

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

2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 158503468) has the molecular formula C38H24N4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 158503468
• Molecular Formula: C38H24N4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-c3ccc4ccccc4c3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1
• InChI: InChI=1S/C38H24N4/c1-39-32-17-10-16-31(25-32)26-19-21-28(22-20-26)34-24-23-27-11-8-9-18-33(27)35(34)38-41-36(29-12-4-2-5-13-29)40-37(42-38)30-14-6-3-7-15-30/h2-25H
• InChIKey: PQVMMOYJXYIVES-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	9.91
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-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 158503468) is 2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc(-c2ccc(-c3ccc4ccccc4c3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1.

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

The InChIKey is PQVMMOYJXYIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4/c1-39-32-17-10-16-31(25-32)26-19-21-28(22-20-26)34-24-23-27-11-8-9-18-33(27)35(34)38-41-36(29-12-4-2-5-13-29)40-37(42-38)30-14-6-3-7-15-30/h2-25H.

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

2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 536.64 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 158503468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).