lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate

C40H24LiN4O+ — CID 140600450

About lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate

lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate (PubChem CID 140600450) has the molecular formula C40H24LiN4O+ and a molecular weight of 583.60 g/mol. Its IUPAC name is lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600450
• Molecular Formula: C40H24LiN4O+
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.21
• IUPAC Name: lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate
• SMILES: [Li+].[O-]c1c(-c2ccc3ccc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc5ccc2c3c54)ccc2ccc[nH+]c12
• InChI: InChI=1S/C40H24N4O.Li/c45-37-32(21-17-26-12-7-23-41-36(26)37)29-18-13-24-15-20-31-33(22-16-25-14-19-30(29)34(24)35(25)31)40-43-38(27-8-3-1-4-9-27)42-39(44-40)28-10-5-2-6-11-28;/h1-23,45H;/q;+1
• InChIKey: XCXZVGOVBSRNAT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 75.87 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	5.48
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 lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate?

The IUPAC name of lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate (CID 140600450) is lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate.

What is the SMILES notation for lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate?

The canonical SMILES for lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1c(-c2ccc3ccc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc5ccc2c3c54)ccc2ccc[nH+]c12.

What is the InChIKey of lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate?

The InChIKey is XCXZVGOVBSRNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O.Li/c45-37-32(21-17-26-12-7-23-41-36(26)37)29-18-13-24-15-20-31-33(22-16-25-14-19-30(29)34(24)35(25)31)40-43-38(27-8-3-1-4-9-27)42-39(44-40)28-10-5-2-6-11-28;/h1-23,45H;/q;+1.

What are the key properties of lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate?

lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate has a molecular weight of 583.60 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).