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

C42H26LiN4O+ — CID 140600512

IUPAClithium 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C42H26N4O.Li/c47-37-23-22-32(34-19-10-24-43-39(34)37)38-29-16-8-7-15-28(29)25-36-30-17-9-18-35(31(30)20-21-33(36)38)42-45-40(26-11-3-1-4-12-26)44-41(46-42)27-13-5-2-6-14-27;/h1-25,47H;/q;+1
InChIKeyQWNICUVWLULXHU-UHFFFAOYSA-N
MW609.64 g/mol
LogP6.04
Rot. Bonds4

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

lithium 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600512) has the molecular formula C42H26LiN4O+ and a molecular weight of 609.64 g/mol. Its IUPAC name is lithium 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
PubChem CID140600512
Molecular FormulaC42H26LiN4O+
Molecular Weight609.64 g/mol
Exact Mass609.23
IUPAC Namelithium 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C42H26N4O.Li/c47-37-23-22-32(34-19-10-24-43-39(34)37)38-29-16-8-7-15-28(29)25-36-30-17-9-18-35(31(30)20-21-33(36)38)42-45-40(26-11-3-1-4-12-26)44-41(46-42)27-13-5-2-6-14-27;/h1-25,47H;/q;+1
InChIKeyQWNICUVWLULXHU-UHFFFAOYSA-N
XLogP6.04
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

7-(2,3-dihydro-1H-indol-5-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290727
1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol
CID 142488572
6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol
CID 142488573
8-methoxy-2-methyl-5-[4-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl)phenyl]quinoline
CID 56704817
4-(8-methoxy-5-quinolinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56892933
Beryllium 5-naphthalen-1-ylquinolin-1-ium-8-olate
CID 20606751
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenol;hydroxide
CID 57903534
CID 59117637
CID 59117637
Beryllium;5,6-dihydrobenzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 59236266
Beryllium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818562
Magnesium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818574

Frequently Asked Questions

What is the IUPAC name of lithium 5-[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 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600512) is lithium 5-[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 5-[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 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of lithium 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The InChIKey is QWNICUVWLULXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O.Li/c47-37-23-22-32(34-19-10-24-43-39(34)37)38-29-16-8-7-15-28(29)25-36-30-17-9-18-35(31(30)20-21-33(36)38)42-45-40(26-11-3-1-4-12-26)44-41(46-42)27-13-5-2-6-14-27;/h1-25,47H;/q;+1.
What are the key properties of lithium 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
lithium 5-[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 5-[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 140600512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).