dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C47H28Li2N5O2+ — CID 140600479

IUPACdilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3cc[c-]c4c3ccc[n+]4[O-])c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C47H28N5O2.2Li/c53-41-25-24-36(38-19-10-26-48-44(38)41)42-34-16-7-8-17-35(34)43(33-18-9-21-40-32(33)20-11-27-52(40)54)39-28-31(22-23-37(39)42)47-50-45(29-12-3-1-4-13-29)49-46(51-47)30-14-5-2-6-15-30;;/h1-20,22-28,53H;;/q-1;2*+1
InChIKeyYKVWRGRFQDZUKD-UHFFFAOYSA-N
MW708.66 g/mol
LogP3.15
Rot. Bonds5

About dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600479) has the molecular formula C47H28Li2N5O2+ and a molecular weight of 708.66 g/mol. Its IUPAC name is dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600479
Molecular FormulaC47H28Li2N5O2+
Molecular Weight708.66 g/mol
Exact Mass708.26
IUPAC Namedilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3cc[c-]c4c3ccc[n+]4[O-])c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C47H28N5O2.2Li/c53-41-25-24-36(38-19-10-26-48-44(38)41)42-34-16-7-8-17-35(34)43(33-18-9-21-40-32(33)20-11-27-52(40)54)39-28-31(22-23-37(39)42)47-50-45(29-12-3-1-4-13-29)49-46(51-47)30-14-5-2-6-15-30;;/h1-20,22-28,53H;;/q-1;2*+1
InChIKeyYKVWRGRFQDZUKD-UHFFFAOYSA-N
XLogP3.15
TPSA102.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.66
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Beryllium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818562
Magnesium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818574
5-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-8-ol
CID 71036747
5-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]quinolin-8-ol
CID 71036768
5-[3-[4-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211571
7-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211592
5-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211593
5-[3-(2,6-Diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
CID 89211596
5-[5-[3-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol
CID 89211643
Tert-butyl-[5-[10-[8-[tert-butyl(dimethyl)silyl]oxyquinolin-5-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-yl]oxy-dimethylsilane
CID 89211712
Lithium 5,5'-[2-(4,6-diphenyl-1,3,5-triazinyl)-(9,10-anthracenediyl)]-bis-8-quinolinolate
CID 122443720

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600479) is dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3cc[c-]c4c3ccc[n+]4[O-])c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12.
What is the InChIKey of dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is YKVWRGRFQDZUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N5O2.2Li/c53-41-25-24-36(38-19-10-26-48-44(38)41)42-34-16-7-8-17-35(34)43(33-18-9-21-40-32(33)20-11-27-52(40)54)39-28-31(22-23-37(39)42)47-50-45(29-12-3-1-4-13-29)49-46(51-47)30-14-5-2-6-15-30;;/h1-20,22-28,53H;;/q-1;2*+1.
What are the key properties of dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 708.66 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(1-oxido-8H-quinolin-1-ium-8-id-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).