lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

C44H28LiN4O+ — CID 140600485

About lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600485) has the molecular formula C44H28LiN4O+ and a molecular weight of 635.68 g/mol. Its IUPAC name is lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600485
• Molecular Formula: C44H28LiN4O+
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.24
• IUPAC Name: lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
• SMILES: [Li+].[O-]c1ccc(-c2c3ccccc3cc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc23)c2ccc[nH+]c12
• InChI: InChI=1S/C44H28N4O.Li/c49-39-24-23-36(37-16-9-25-45-41(37)39)40-35-15-8-7-14-33(35)26-34-22-21-32(27-38(34)40)28-17-19-31(20-18-28)44-47-42(29-10-3-1-4-11-29)46-43(48-44)30-12-5-2-6-13-30;/h1-27,49H;/q;+1
• InChIKey: NYNNCJASCVCXNZ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 75.87 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The IUPAC name of lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600485) is lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

What is the SMILES notation for lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The canonical SMILES for lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc23)c2ccc[nH+]c12.

What is the InChIKey of lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The InChIKey is NYNNCJASCVCXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O.Li/c49-39-24-23-36(37-16-9-25-45-41(37)39)40-35-15-8-7-14-33(35)26-34-22-21-32(27-38(34)40)28-17-19-31(20-18-28)44-47-42(29-10-3-1-4-11-29)46-43(48-44)30-12-5-2-6-13-30;/h1-27,49H;/q;+1.

What are the key properties of lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 635.68 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).