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

C55H34Li2N4O2+2 — CID 140600573

IUPACdilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C55H34N4O2.2Li/c60-53-44(27-25-34-11-9-31-56-51(34)53)48-41-15-4-5-16-42(41)50(45-28-26-35-12-10-32-57-52(35)54(45)61)49-40-18-8-17-38(39(40)29-30-43(48)49)33-21-23-36(24-22-33)55-58-46-19-6-7-20-47(46)59(55)37-13-2-1-3-14-37;;/h1-32,60-61H;;/q;2*+1
InChIKeyHEPHLXWCOJSBRP-UHFFFAOYSA-N
MW796.79 g/mol
LogP5.24
Rot. Bonds5

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

dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate (PubChem CID 140600573) has the molecular formula C55H34Li2N4O2+2 and a molecular weight of 796.79 g/mol. Its IUPAC name is dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
PubChem CID140600573
Molecular FormulaC55H34Li2N4O2+2
Molecular Weight796.79 g/mol
Exact Mass796.30
IUPAC Namedilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C55H34N4O2.2Li/c60-53-44(27-25-34-11-9-31-56-51(34)53)48-41-15-4-5-16-42(41)50(45-28-26-35-12-10-32-57-52(35)54(45)61)49-40-18-8-17-38(39(40)29-30-43(48)49)33-21-23-36(24-22-33)55-58-46-19-6-7-20-47(46)59(55)37-13-2-1-3-14-37;;/h1-32,60-61H;;/q;2*+1
InChIKeyHEPHLXWCOJSBRP-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'}

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Frequently Asked Questions

What is the IUPAC name of dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate (CID 140600573) is dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)ccc2ccc[nH+]c12.
What is the InChIKey of dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The InChIKey is HEPHLXWCOJSBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4O2.2Li/c60-53-44(27-25-34-11-9-31-56-51(34)53)48-41-15-4-5-16-42(41)50(45-28-26-35-12-10-32-57-52(35)54(45)61)49-40-18-8-17-38(39(40)29-30-43(48)49)33-21-23-36(24-22-33)55-58-46-19-6-7-20-47(46)59(55)37-13-2-1-3-14-37;;/h1-32,60-61H;;/q;2*+1.
What are the key properties of dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-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;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).