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

C48H30N6 — CID 176848086

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

4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline (PubChem CID 176848086) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline.

Molecular Properties

• Compound Name: 4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline
• PubChem CID: 176848086
• Molecular Formula: C48H30N6
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.25
• IUPAC Name: 4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc4ccccc34)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C48H30N6/c1-49-37-28-25-32(26-29-37)36-27-30-39(42(31-36)48-53-46(34-17-7-3-8-18-34)52-47(54-48)35-19-9-4-10-20-35)38-21-11-12-22-40(38)44-41-23-13-14-24-43(41)50-45(51-44)33-15-5-2-6-16-33/h2-31H
• InChIKey: XEDIUBRWEZBATN-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 68.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline?

The IUPAC name of 4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline (CID 176848086) is 4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline.

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

The canonical SMILES for 4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline is [C-]#[N+]c1ccc(-c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc4ccccc34)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

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

The InChIKey is XEDIUBRWEZBATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c1-49-37-28-25-32(26-29-37)36-27-30-39(42(31-36)48-53-46(34-17-7-3-8-18-34)52-47(54-48)35-19-9-4-10-20-35)38-21-11-12-22-40(38)44-41-23-13-14-24-43(41)50-45(51-44)33-15-5-2-6-16-33/h2-31H.

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

4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline has a molecular weight of 690.81 g/mol, XLogP of 12.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline is sourced from PubChem (CID 176848086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).