4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline

C48H30N4 — CID 174296112

About 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline

4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline (PubChem CID 174296112) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline
• PubChem CID: 174296112
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)c(-c4ccccc4)c3)nc(-c3nccc4c3ccc3ccc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C48H30N4/c1-3-12-32(13-4-1)43-30-36(25-26-40(43)39-21-11-18-31-14-7-9-19-37(31)39)47-50-46(35-16-5-2-6-17-35)51-48(52-47)45-42-27-24-34-23-22-33-15-8-10-20-38(33)44(34)41(42)28-29-49-45/h1-30H
• InChIKey: WZHXVHIKIINWED-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.21
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 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline?

The IUPAC name of 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline (CID 174296112) is 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline.

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

The canonical SMILES for 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)c(-c4ccccc4)c3)nc(-c3nccc4c3ccc3ccc5ccccc5c34)n2)cc1.

What is the InChIKey of 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline?

The InChIKey is WZHXVHIKIINWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-3-12-32(13-4-1)43-30-36(25-26-40(43)39-21-11-18-31-14-7-9-19-37(31)39)47-50-46(35-16-5-2-6-17-35)51-48(52-47)45-42-27-24-34-23-22-33-15-8-10-20-38(33)44(34)41(42)28-29-49-45/h1-30H.

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

4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline has a molecular weight of 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-naphthalen-1-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-f]isoquinoline is sourced from PubChem (CID 174296112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).