1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline

C48H30N4 — CID 174287218

About 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline

1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline (PubChem CID 174287218) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline.

Molecular Properties

• Compound Name: 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
• PubChem CID: 174287218
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)c5ccccc5c4)nc(-c4cncc5c4ccc4c6ccccc6ccc54)n3)cc2)cc1
• InChI: InChI=1S/C48H30N4/c1-3-11-31(12-4-1)32-19-21-35(22-20-32)46-50-47(37-27-36-16-8-10-18-39(36)43(28-37)33-13-5-2-6-14-33)52-48(51-46)45-30-49-29-44-41-24-23-34-15-7-9-17-38(34)40(41)25-26-42(44)45/h1-30H
• InChIKey: BCALPEQUPLGBRP-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 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?

The IUPAC name of 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline (CID 174287218) is 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline.

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

The canonical SMILES for 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)c5ccccc5c4)nc(-c4cncc5c4ccc4c6ccccc6ccc54)n3)cc2)cc1.

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

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

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

1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]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 1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline is sourced from PubChem (CID 174287218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).