calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)

C156H112CaCsLi7N12O16S2+10 — CID 159587745

IUPACcalcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)
SMILESCc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])oc2cc1C.Cc1ccc(C)c(/[NH+]=C/c2ccccc2[O-])c1.O=S=O.O=S=O.[C-]#[N+]c1cc2[nH+]c(-c3ccc4ccccc4c3[O-])oc2cc1[N+]#[C-].[Ca+2].[Cs+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]C(=C(c1ccccc1)c1ccccc1)c1cccc[nH+]1.[O-]c1c(-c2[nH+]c3ccccc3o2)ccc2ccccc12.[O-]c1ccccc1-c1[nH+]c2ccccc2c2ccccc12.[O-]c1ccccc1-c1[nH+]ccc2ccccc12.[O-]c1ccccc1-c1ccc2ccc3cccnc3c2[nH+]1.[O-]c1ccccc1-c1ccc2ccccc2[nH+]1
InChIInChI=1S/C19H9N3O2.C19H15NO2.C19H13NO.C19H15NO.C18H12N2O.C17H11NO2.2C15H11NO.C15H15NO.Ca.Cs.7Li.2O2S/c1-20-14-9-16-17(10-15(14)21-2)24-19(22-16)13-8-7-11-5-3-4-6-12(11)18(13)23;1-11-9-16-17(10-12(11)2)22-19(20-16)15-8-7-13-5-3-4-6-14(13)18(15)21;21-18-12-6-4-10-16(18)19-15-9-2-1-7-13(15)14-8-3-5-11-17(14)20-19;21-19(17-13-7-8-14-20-17)18(15-9-3-1-4-10-15)16-11-5-2-6-12-16;21-16-6-2-1-5-14(16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)20-15;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;17-15-8-4-2-6-12(15)14-10-9-11-5-1-3-7-13(11)16-14;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;1-11-7-8-12(2)14(9-11)16-10-13-5-3-4-6-15(13)17;;;;;;;;;;2*1-3-2/h3-10,23H;3-10,21H,1-2H3;1-12,21H;1-14,21H;1-11,21H;1-10,19H;2*1-10,17H;3-10,17H,1-2H3;;;;;;;;;;;/q;;;;;;;;;+2;8*+1;;/b;;;;;;;;16-10+;;;;;;;;;;;
InChIKeyVILHALPEEYFVJN-UQZWKFKESA-N
MW2696.38 g/mol
LogP0.72
Rot. Bonds12

About calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)

calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide) (PubChem CID 159587745) has the molecular formula C156H112CaCsLi7N12O16S2+10 and a molecular weight of 2696.38 g/mol. Its IUPAC name is calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide).

Molecular Properties

Compound Namecalcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)
PubChem CID159587745
Molecular FormulaC156H112CaCsLi7N12O16S2+10
Molecular Weight2696.38 g/mol
Exact Mass2694.75
IUPAC Namecalcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)
SMILESCc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])oc2cc1C.Cc1ccc(C)c(/[NH+]=C/c2ccccc2[O-])c1.O=S=O.O=S=O.[C-]#[N+]c1cc2[nH+]c(-c3ccc4ccccc4c3[O-])oc2cc1[N+]#[C-].[Ca+2].[Cs+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]C(=C(c1ccccc1)c1ccccc1)c1cccc[nH+]1.[O-]c1c(-c2[nH+]c3ccccc3o2)ccc2ccccc12.[O-]c1ccccc1-c1[nH+]c2ccccc2c2ccccc12.[O-]c1ccccc1-c1[nH+]ccc2ccccc12.[O-]c1ccccc1-c1ccc2ccc3cccnc3c2[nH+]1.[O-]c1ccccc1-c1ccc2ccccc2[nH+]1
InChIInChI=1S/C19H9N3O2.C19H15NO2.C19H13NO.C19H15NO.C18H12N2O.C17H11NO2.2C15H11NO.C15H15NO.Ca.Cs.7Li.2O2S/c1-20-14-9-16-17(10-15(14)21-2)24-19(22-16)13-8-7-11-5-3-4-6-12(11)18(13)23;1-11-9-16-17(10-12(11)2)22-19(20-16)15-8-7-13-5-3-4-6-14(13)18(15)21;21-18-12-6-4-10-16(18)19-15-9-2-1-7-13(15)14-8-3-5-11-17(14)20-19;21-19(17-13-7-8-14-20-17)18(15-9-3-1-4-10-15)16-11-5-2-6-12-16;21-16-6-2-1-5-14(16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)20-15;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;17-15-8-4-2-6-12(15)14-10-9-11-5-1-3-7-13(11)16-14;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;1-11-7-8-12(2)14(9-11)16-10-13-5-3-4-6-15(13)17;;;;;;;;;;2*1-3-2/h3-10,23H;3-10,21H,1-2H3;1-12,21H;1-14,21H;1-11,21H;1-10,19H;2*1-10,17H;3-10,17H,1-2H3;;;;;;;;;;;/q;;;;;;;;;+2;8*+1;;/b;;;;;;;;16-10+;;;;;;;;;;;
InChIKeyVILHALPEEYFVJN-UQZWKFKESA-N
XLogP0.72
TPSA463.94 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms195
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002696.38
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide) with MolForge

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Related Compounds

magnesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate
CID 59156362
cesium 2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate
CID 58233243
2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline
CID 153277486
2-carboxyphenolate;1,10-phenanthrolin-10-ium
CID 54696347
2-[(2,4-dimethylphenyl)azaniumylidenemethyl]phenolate;lithium(1-)
CID 140559041
6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)
CID 166012299
3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 140956075
9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801334
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
CID 11091547
lead(2+);1,10-phenanthroline;benzoate;nitrate;hydrate
CID 139083398
tris(1,3-diphenylpropane-1,3-dione);1,10-phenanthroline;terbium
CID 161336621

Frequently Asked Questions

What is the IUPAC name of calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)?
The IUPAC name of calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide) (CID 159587745) is calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide).
What is the SMILES notation for calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)?
The canonical SMILES for calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide) is Cc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])oc2cc1C.Cc1ccc(C)c(/[NH+]=C/c2ccccc2[O-])c1.O=S=O.O=S=O.[C-]#[N+]c1cc2[nH+]c(-c3ccc4ccccc4c3[O-])oc2cc1[N+]#[C-].[Ca+2].[Cs+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]C(=C(c1ccccc1)c1ccccc1)c1cccc[nH+]1.[O-]c1c(-c2[nH+]c3ccccc3o2)ccc2ccccc12.[O-]c1ccccc1-c1[nH+]c2ccccc2c2ccccc12.[O-]c1ccccc1-c1[nH+]ccc2ccccc12.[O-]c1ccccc1-c1ccc2ccc3cccnc3c2[nH+]1.[O-]c1ccccc1-c1ccc2ccccc2[nH+]1.
What is the InChIKey of calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)?
The InChIKey is VILHALPEEYFVJN-UQZWKFKESA-N. The full InChI is InChI=1S/C19H9N3O2.C19H15NO2.C19H13NO.C19H15NO.C18H12N2O.C17H11NO2.2C15H11NO.C15H15NO.Ca.Cs.7Li.2O2S/c1-20-14-9-16-17(10-15(14)21-2)24-19(22-16)13-8-7-11-5-3-4-6-12(11)18(13)23;1-11-9-16-17(10-12(11)2)22-19(20-16)15-8-7-13-5-3-4-6-14(13)18(15)21;21-18-12-6-4-10-16(18)19-15-9-2-1-7-13(15)14-8-3-5-11-17(14)20-19;21-19(17-13-7-8-14-20-17)18(15-9-3-1-4-10-15)16-11-5-2-6-12-16;21-16-6-2-1-5-14(16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)20-15;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;17-15-8-4-2-6-12(15)14-10-9-11-5-1-3-7-13(11)16-14;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;1-11-7-8-12(2)14(9-11)16-10-13-5-3-4-6-15(13)17;;;;;;;;;;2*1-3-2/h3-10,23H;3-10,21H,1-2H3;1-12,21H;1-14,21H;1-11,21H;1-10,19H;2*1-10,17H;3-10,17H,1-2H3;;;;;;;;;;;/q;;;;;;;;;+2;8*+1;;/b;;;;;;;;16-10+;;;;;;;;;;;.
What are the key properties of calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide)?
calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide) has a molecular weight of 2696.38 g/mol, XLogP of 0.72, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;cesium;heptalithium;2-(1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-diisocyano-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-(5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)naphthalen-1-olate;2-[(2,5-dimethylphenyl)azaniumylidenemethyl]phenolate;2,2-diphenyl-1-pyridin-1-ium-2-ylethenolate;2-isoquinolin-2-ium-1-ylphenolate;2-phenanthridin-5-ium-6-ylphenolate;2-(1,10-phenanthrolin-1-ium-2-yl)phenolate;2-quinolin-1-ium-2-ylphenolate;bis(sulfur dioxide) is sourced from PubChem (CID 159587745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).