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

C48H30N4 — CID 174287585

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

4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline (PubChem CID 174287585) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline.

Molecular Properties

• Compound Name: 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline
• PubChem CID: 174287585
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cncc6ccc7c8ccccc8ccc7c56)c4)nc(-c4ccc5ccccc5c4)n3)cc2)cc1
• InChI: InChI=1S/C48H30N4/c1-2-9-31(10-3-1)33-17-20-35(21-18-33)46-50-47(52-48(51-46)39-22-19-32-11-4-5-13-36(32)27-39)38-15-8-14-37(28-38)44-30-49-29-40-24-25-42-41-16-7-6-12-34(41)23-26-43(42)45(40)44/h1-30H
• InChIKey: OVTMVPDWXSPICR-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-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline?

The IUPAC name of 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline (CID 174287585) is 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline.

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

The canonical SMILES for 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cncc6ccc7c8ccccc8ccc7c56)c4)nc(-c4ccc5ccccc5c4)n3)cc2)cc1.

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

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

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

4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-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-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]isoquinoline is sourced from PubChem (CID 174287585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).