6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline

C50H32N4 — CID 149456781

About 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline

6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline (PubChem CID 149456781) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline
• PubChem CID: 149456781
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6cc7cccnc7c7ccccc67)c6ccccc56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C50H32N4/c1-3-12-33(13-4-1)34-21-25-37(26-22-34)49-52-48(36-14-5-2-6-15-36)53-50(54-49)38-27-23-35(24-28-38)40-29-30-44(42-18-8-7-17-41(40)42)46-32-39-16-11-31-51-47(39)45-20-10-9-19-43(45)46/h1-32H
• InChIKey: YYSDYHZNNUTVFK-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline?

The IUPAC name of 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline (CID 149456781) is 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline.

What is the SMILES notation for 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline?

The canonical SMILES for 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6cc7cccnc7c7ccccc67)c6ccccc56)cc4)n3)cc2)cc1.

What is the InChIKey of 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline?

The InChIKey is YYSDYHZNNUTVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-3-12-33(13-4-1)34-21-25-37(26-22-34)49-52-48(36-14-5-2-6-15-36)53-50(54-49)38-27-23-35(24-28-38)40-29-30-44(42-18-8-7-17-41(40)42)46-32-39-16-11-31-51-47(39)45-20-10-9-19-43(45)46/h1-32H.

What are the key properties of 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline?

6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline is sourced from PubChem (CID 149456781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).