lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C38H24LiN4O+ — CID 140600508

IUPAClithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc23)c2ccc[nH+]c12
InChIInChI=1S/C38H24N4O.Li/c43-32-22-21-30(31-20-11-23-39-35(31)32)33-26-16-7-9-18-28(26)34(29-19-10-8-17-27(29)33)38-41-36(24-12-3-1-4-13-24)40-37(42-38)25-14-5-2-6-15-25;/h1-23,43H;/q;+1
InChIKeyVBLLJRWYZHYPNY-UHFFFAOYSA-N
MW559.58 g/mol
LogP4.89
Rot. Bonds4

About lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate

lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600508) has the molecular formula C38H24LiN4O+ and a molecular weight of 559.58 g/mol. Its IUPAC name is lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600508
Molecular FormulaC38H24LiN4O+
Molecular Weight559.58 g/mol
Exact Mass559.21
IUPAC Namelithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc23)c2ccc[nH+]c12
InChIInChI=1S/C38H24N4O.Li/c43-32-22-21-30(31-20-11-23-39-35(31)32)33-26-16-7-9-18-28(26)34(29-19-10-8-17-27(29)33)38-41-36(24-12-3-1-4-13-24)40-37(42-38)25-14-5-2-6-15-25;/h1-23,43H;/q;+1
InChIKeyVBLLJRWYZHYPNY-UHFFFAOYSA-N
XLogP4.89
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600508) is lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc23)c2ccc[nH+]c12.
What is the InChIKey of lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is VBLLJRWYZHYPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O.Li/c43-32-22-21-30(31-20-11-23-39-35(31)32)33-26-16-7-9-18-28(26)34(29-19-10-8-17-27(29)33)38-41-36(24-12-3-1-4-13-24)40-37(42-38)25-14-5-2-6-15-25;/h1-23,43H;/q;+1.
What are the key properties of lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 559.58 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).