dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

C40H24Li2N4O2+2 — CID 140600533

IUPACdilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4cncnc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C40H24N4O2.2Li/c45-34-16-14-29(31-10-4-18-43-39(31)34)36-27-6-1-2-7-28(27)37(30-15-17-35(46)40-32(30)11-5-19-44-40)38-26-9-3-8-24(23-20-41-22-42-21-23)25(26)12-13-33(36)38;;/h1-22,45-46H;;/q;2*+1
InChIKeyNEJVCCPXXXKAKN-UHFFFAOYSA-N
MW606.54 g/mol
LogP1.03
Rot. Bonds3

About dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600533) has the molecular formula C40H24Li2N4O2+2 and a molecular weight of 606.54 g/mol. Its IUPAC name is dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
PubChem CID140600533
Molecular FormulaC40H24Li2N4O2+2
Molecular Weight606.54 g/mol
Exact Mass606.22
IUPAC Namedilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4cncnc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C40H24N4O2.2Li/c45-34-16-14-29(31-10-4-18-43-39(31)34)36-27-6-1-2-7-28(27)37(30-15-17-35(46)40-32(30)11-5-19-44-40)38-26-9-3-8-24(23-20-41-22-42-21-23)25(26)12-13-33(36)38;;/h1-22,45-46H;;/q;2*+1
InChIKeyNEJVCCPXXXKAKN-UHFFFAOYSA-N
XLogP1.03
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.54
LogP ≤ 51.03
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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Launch Full Analysis

Related Compounds

N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-amine
CID 163290825
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
18-Ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene
CID 142488627
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Bis[(2-methylquinolin-8-yl)oxy]-(6-quinolin-3-ylnaphthalen-2-yl)oxyalumane
CID 58965826
Beryllium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818562
Magnesium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818574
5-(2'-Pyrimidin-4-yl-9,9'-spirobi[fluorene]-2-yl)quinolin-8-ol
CID 71036769
5-[3-(2,6-Diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
CID 89211596
5-(3-Pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211597
5-(2-Pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211629

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600533) is dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[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-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4cncnc4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The InChIKey is NEJVCCPXXXKAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O2.2Li/c45-34-16-14-29(31-10-4-18-43-39(31)34)36-27-6-1-2-7-28(27)37(30-15-17-35(46)40-32(30)11-5-19-44-40)38-26-9-3-8-24(23-20-41-22-42-21-23)25(26)12-13-33(36)38;;/h1-22,45-46H;;/q;2*+1.
What are the key properties of dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 606.54 g/mol, XLogP of 1.03, 3 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-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).