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

C40H24Li2N4O2+2 — CID 140600470

IUPACdilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4cncnc4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C40H24N4O2.2Li/c45-39-32(14-12-23-6-4-18-43-37(23)39)34-29-8-1-2-9-30(29)36(33-15-13-24-7-5-19-44-38(24)40(33)46)35-28-11-3-10-26(25-20-41-22-42-21-25)27(28)16-17-31(34)35;;/h1-22,45-46H;;/q;2*+1
InChIKeyHTWZJJZCWHMRKG-UHFFFAOYSA-N
MW606.54 g/mol
LogP1.03
Rot. Bonds3

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

dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate (PubChem CID 140600470) has the molecular formula C40H24Li2N4O2+2 and a molecular weight of 606.54 g/mol. Its IUPAC name is dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
PubChem CID140600470
Molecular FormulaC40H24Li2N4O2+2
Molecular Weight606.54 g/mol
Exact Mass606.22
IUPAC Namedilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4cncnc4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C40H24N4O2.2Li/c45-39-32(14-12-23-6-4-18-43-37(23)39)34-29-8-1-2-9-30(29)36(33-15-13-24-7-5-19-44-38(24)40(33)46)35-28-11-3-10-26(25-20-41-22-42-21-25)27(28)16-17-31(34)35;;/h1-22,45-46H;;/q;2*+1
InChIKeyHTWZJJZCWHMRKG-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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Related Compounds

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
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
7-[3-(2,6-Diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
CID 89211594
7-(3-Pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211598
7-(4-Pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol
CID 89211668
7-(6-Pyrimidin-5-ylpyren-1-yl)quinolin-8-ol
CID 89211686
Lithium 5,5'-[2-(4,6-diphenyl-1,3,5-triazinyl)-(9,10-anthracenediyl)]-bis-8-quinolinolate
CID 122443720
2-Ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 123137670
5-[4-(4,6-Diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 123997861
7-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-7-yl)anthracen-9-yl]quinolin-8-ol
CID 136502664
7-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol
CID 136502665

Frequently Asked Questions

What is the IUPAC name of dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate (CID 140600470) is dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[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-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4cncnc4)cccc23)ccc2ccc[nH+]c12.
What is the InChIKey of dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The InChIKey is HTWZJJZCWHMRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O2.2Li/c45-39-32(14-12-23-6-4-18-43-37(23)39)34-29-8-1-2-9-30(29)36(33-15-13-24-7-5-19-44-38(24)40(33)46)35-28-11-3-10-26(25-20-41-22-42-21-25)27(28)16-17-31(34)35;;/h1-22,45-46H;;/q;2*+1.
What are the key properties of dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-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;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).