dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

C55H34Li2N4O2+2 — CID 140600540

IUPACdilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C55H34N4O2.2Li/c60-48-29-27-41(43-17-9-31-56-53(43)48)50-39-13-4-5-14-40(39)51(42-28-30-49(61)54-44(42)18-10-32-57-54)52-38-16-8-15-36(37(38)25-26-45(50)52)33-21-23-34(24-22-33)55-58-46-19-6-7-20-47(46)59(55)35-11-2-1-3-12-35;;/h1-32,60-61H;;/q;2*+1
InChIKeyXDMIRDLWPFWONB-UHFFFAOYSA-N
MW796.79 g/mol
LogP5.24
Rot. Bonds5

About dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600540) has the molecular formula C55H34Li2N4O2+2 and a molecular weight of 796.79 g/mol. Its IUPAC name is dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
PubChem CID140600540
Molecular FormulaC55H34Li2N4O2+2
Molecular Weight796.79 g/mol
Exact Mass796.30
IUPAC Namedilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C55H34N4O2.2Li/c60-48-29-27-41(43-17-9-31-56-53(43)48)50-39-13-4-5-14-40(39)51(42-28-30-49(61)54-44(42)18-10-32-57-54)52-38-16-8-15-36(37(38)25-26-45(50)52)33-21-23-34(24-22-33)55-58-46-19-6-7-20-47(46)59(55)35-11-2-1-3-12-35;;/h1-32,60-61H;;/q;2*+1
InChIKeyXDMIRDLWPFWONB-UHFFFAOYSA-N
XLogP5.24
TPSA92.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.79
LogP ≤ 55.24
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 dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate with MolForge

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Related Compounds

Quinolate Pro
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5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 91170969
3-[7-[3-(8-fluoroquinolin-2-yl)indol-1-yl]-1H-benzimidazol-2-yl]naphthalen-2-ol
CID 144941124
Beryllium bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)
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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
Beryllium;5,6-dihydrobenzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 59236266
8-(tert-Butyldimethylsilanyloxy)-5-[4-(1-phenyl-1H-benzimidazol-2-yl)phenyl]quinoline
CID 67362201
5-[3-(1-Phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol
CID 71036736
5-[2-[4-(1-Phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
CID 71036779
5-[3-[4-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211571
7-[3-[4-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211574

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600540) is dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The InChIKey is XDMIRDLWPFWONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4O2.2Li/c60-48-29-27-41(43-17-9-31-56-53(43)48)50-39-13-4-5-14-40(39)51(42-28-30-49(61)54-44(42)18-10-32-57-54)52-38-16-8-15-36(37(38)25-26-45(50)52)33-21-23-34(24-22-33)55-58-46-19-6-7-20-47(46)59(55)35-11-2-1-3-12-35;;/h1-32,60-61H;;/q;2*+1.
What are the key properties of dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 796.79 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).