dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C48H30Li2N4O2+2 — CID 140600475

IUPACdilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)ccc2ccc[nH+]c12
InChIInChI=1S/C48H30N4O2.2Li/c53-42-24-23-35(37-18-10-26-50-46(37)42)43-33-16-7-8-17-34(33)44(38-22-19-30-15-9-25-49-45(30)47(38)54)39-27-32(20-21-36(39)43)41-28-40(29-11-3-1-4-12-29)51-48(52-41)31-13-5-2-6-14-31;;/h1-28,53-54H;;/q;2*+1
InChIKeySMRCKADDKXWEJH-UHFFFAOYSA-N
MW708.68 g/mol
LogP3.21
Rot. Bonds5

About dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600475) has the molecular formula C48H30Li2N4O2+2 and a molecular weight of 708.68 g/mol. Its IUPAC name is dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600475
Molecular FormulaC48H30Li2N4O2+2
Molecular Weight708.68 g/mol
Exact Mass708.27
IUPAC Namedilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)ccc2ccc[nH+]c12
InChIInChI=1S/C48H30N4O2.2Li/c53-42-24-23-35(37-18-10-26-50-46(37)42)43-33-16-7-8-17-34(33)44(38-22-19-30-15-9-25-49-45(30)47(38)54)39-27-32(20-21-36(39)43)41-28-40(29-11-3-1-4-12-29)51-48(52-41)31-13-5-2-6-14-31;;/h1-28,53-54H;;/q;2*+1
InChIKeySMRCKADDKXWEJH-UHFFFAOYSA-N
XLogP3.21
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.68
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate with MolForge

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Launch Full Analysis

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
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Beryllium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818562
Magnesium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818574
7-[3-(2,6-Diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
CID 89211594
5-[3-(2,6-Diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
CID 89211596
Tert-butyl-[5-[10-[8-[tert-butyl(dimethyl)silyl]oxyquinolin-5-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-yl]oxy-dimethylsilane
CID 89211712
Lithium 5,5'-[2-(4,6-diphenyl-1,3,5-triazinyl)-(9,10-anthracenediyl)]-bis-8-quinolinolate
CID 122443720
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
5-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-10-(8-tritiooxyquinolin-5-yl)anthracen-9-yl]-8-tritiooxyquinoline
CID 124176522
5,5'-[2-(4,6-Diphenyl-1,3,5-triazinyl)anthracene-9,10-diyl)bisquinolin-8-ol
CID 136471032
5-[10-(8-Hydroxyquinolin-5-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 136502636

Frequently Asked Questions

What is the IUPAC name of dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600475) is dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)ccc2ccc[nH+]c12.
What is the InChIKey of dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is SMRCKADDKXWEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4O2.2Li/c53-42-24-23-35(37-18-10-26-50-46(37)42)43-33-16-7-8-17-34(33)44(38-22-19-30-15-9-25-49-45(30)47(38)54)39-27-32(20-21-36(39)43)41-28-40(29-11-3-1-4-12-29)51-48(52-41)31-13-5-2-6-14-31;;/h1-28,53-54H;;/q;2*+1.
What are the key properties of dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 708.68 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).