2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline

C57H40N6 — CID 157202845

About 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline

2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline (PubChem CID 157202845) has the molecular formula C57H40N6 and a molecular weight of 808.99 g/mol. Its IUPAC name is 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline
• PubChem CID: 157202845
• Molecular Formula: C57H40N6
• Molecular Weight: 808.99 g/mol
• Exact Mass: 808.33
• IUPAC Name: 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline
• SMILES: CC(C)c1ccc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8cncc9ccccc89)c7)n6)cc5)c4)nc3c2n1
• InChI: InChI=1S/C57H40N6/c1-36(2)51-30-28-39-27-29-48-49(38-13-5-3-6-14-38)33-52(60-54(48)53(39)59-51)44-20-11-18-42(31-44)37-23-25-41(26-24-37)56-61-55(40-15-7-4-8-16-40)62-57(63-56)45-21-12-19-43(32-45)50-35-58-34-46-17-9-10-22-47(46)50/h3-36H,1-2H3
• InChIKey: ZFWXXYHLUHUUBY-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.99
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline?

The IUPAC name of 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline (CID 157202845) is 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline?

The canonical SMILES for 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline is CC(C)c1ccc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8cncc9ccccc89)c7)n6)cc5)c4)nc3c2n1.

What is the InChIKey of 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline?

The InChIKey is ZFWXXYHLUHUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N6/c1-36(2)51-30-28-39-27-29-48-49(38-13-5-3-6-14-38)33-52(60-54(48)53(39)59-51)44-20-11-18-42(31-44)37-23-25-41(26-24-37)56-61-55(40-15-7-4-8-16-40)62-57(63-56)45-21-12-19-43(32-45)50-35-58-34-46-17-9-10-22-47(46)50/h3-36H,1-2H3.

What are the key properties of 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline?

2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline has a molecular weight of 808.99 g/mol, XLogP of 14.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(3-isoquinolin-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-phenyl-9-propan-2-yl-1,10-phenanthroline is sourced from PubChem (CID 157202845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).