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

C42H26LiN4O+ — CID 140600489

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

lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600489) has the molecular formula C42H26LiN4O+ and a molecular weight of 609.64 g/mol. Its IUPAC name is lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600489
• Molecular Formula: C42H26LiN4O+
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.23
• IUPAC Name: lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
• SMILES: [Li+].[O-]c1c(-c2c3ccccc3cc3c2ccc2c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc23)ccc2ccc[nH+]c12
• InChI: InChI=1S/C42H26N4O.Li/c47-39-35(21-20-26-16-10-24-43-38(26)39)37-30-17-8-7-15-29(30)25-36-31-18-9-19-34(32(31)22-23-33(36)37)42-45-40(27-11-3-1-4-12-27)44-41(46-42)28-13-5-2-6-14-28;/h1-25,47H;/q;+1
• InChIKey: UWADBRZWEBUWLV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 75.87 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?

The IUPAC name of lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600489) is lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

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

The canonical SMILES for lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1c(-c2c3ccccc3cc3c2ccc2c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc23)ccc2ccc[nH+]c12.

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

The InChIKey is UWADBRZWEBUWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O.Li/c47-39-35(21-20-26-16-10-24-43-38(26)39)37-30-17-8-7-15-29(30)25-36-31-18-9-19-34(32(31)22-23-33(36)37)42-45-40(27-11-3-1-4-12-27)44-41(46-42)28-13-5-2-6-14-28;/h1-25,47H;/q;+1.

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

lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 609.64 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).