8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline

C52H34N4 — CID 155792731

About 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline

8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline (PubChem CID 155792731) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline.

Molecular Properties

• Compound Name: 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline
• PubChem CID: 155792731
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6cccc(-c7ccc8c(ccc9ccncc98)c7)c6)c5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C52H34N4/c1-3-9-35(10-4-1)36-17-22-40(23-18-36)51-54-50(39-11-5-2-6-12-39)55-52(56-51)41-24-19-37(20-25-41)42-13-7-14-43(31-42)44-15-8-16-45(32-44)46-27-28-48-47(33-46)26-21-38-29-30-53-34-49(38)48/h1-34H
• InChIKey: MXZAHYJWSRQQDT-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	13.24
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 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline?

The IUPAC name of 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline (CID 155792731) is 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline.

What is the SMILES notation for 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline?

The canonical SMILES for 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6cccc(-c7ccc8c(ccc9ccncc98)c7)c6)c5)cc4)n3)cc2)cc1.

What is the InChIKey of 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline?

The InChIKey is MXZAHYJWSRQQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-3-9-35(10-4-1)36-17-22-40(23-18-36)51-54-50(39-11-5-2-6-12-39)55-52(56-51)41-24-19-37(20-25-41)42-13-7-14-43(31-42)44-15-8-16-45(32-44)46-27-28-48-47(33-46)26-21-38-29-30-53-34-49(38)48/h1-34H.

What are the key properties of 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline?

8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline has a molecular weight of 714.87 g/mol, XLogP of 13.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline is sourced from PubChem (CID 155792731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).