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

C52H34N4 — CID 149110952

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

8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline (PubChem CID 149110952) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline.

Molecular Properties

• Compound Name: 8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline
• PubChem CID: 149110952
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc(-c6ccc7c(ccc8ccncc87)c6)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C52H34N4/c1-3-7-35(8-4-1)37-15-22-43(23-16-37)50-54-51(44-24-17-38(18-25-44)36-9-5-2-6-10-36)56-52(55-50)45-26-19-40(20-27-45)39-11-13-41(14-12-39)46-29-30-48-47(33-46)28-21-42-31-32-53-34-49(42)48/h1-34H
• InChIKey: QWWFDNCDFCCAIE-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-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline?

The IUPAC name of 8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline (CID 149110952) is 8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline.

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

The canonical SMILES for 8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc(-c6ccc7c(ccc8ccncc87)c6)cc5)cc4)n3)cc2)cc1.

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

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

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

8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]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-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline is sourced from PubChem (CID 149110952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).