6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)

C29H18N3O3PRb+ — CID 166012299

IUPAC6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)
SMILESO=P(c1ccccc1)(c1ccc2ccc3cccnc3c2n1)c1ccc([O-])c2c1oc1ccc[nH+]c12.[Rb+]
InChIInChI=1S/C29H18N3O3P.Rb/c33-21-13-14-23(29-25(21)28-22(35-29)9-5-17-31-28)36(34,20-7-2-1-3-8-20)24-15-12-19-11-10-18-6-4-16-30-26(18)27(19)32-24;/h1-17,33H;/q;+1
InChIKeyNYMVAALJSNSNHC-UHFFFAOYSA-N
MW572.92 g/mol
LogP1.21
Rot. Bonds3

About 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)

6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+) (PubChem CID 166012299) has the molecular formula C29H18N3O3PRb+ and a molecular weight of 572.92 g/mol. Its IUPAC name is 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+).

Molecular Properties

Compound Name6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)
PubChem CID166012299
Molecular FormulaC29H18N3O3PRb+
Molecular Weight572.92 g/mol
Exact Mass572.02
IUPAC Name6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)
SMILESO=P(c1ccccc1)(c1ccc2ccc3cccnc3c2n1)c1ccc([O-])c2c1oc1ccc[nH+]c12.[Rb+]
InChIInChI=1S/C29H18N3O3P.Rb/c33-21-13-14-23(29-25(21)28-22(35-29)9-5-17-31-28)36(34,20-7-2-1-3-8-20)24-15-12-19-11-10-18-6-4-16-30-26(18)27(19)32-24;/h1-17,33H;/q;+1
InChIKeyNYMVAALJSNSNHC-UHFFFAOYSA-N
XLogP1.21
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.92
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

naphthalene;1,10-phenanthroline;1-[phenyl(pyren-1-yl)phosphoryl]pyrene
CID 174874632
2-carboxyphenolate;1,10-phenanthrolin-10-ium
CID 54696347
2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline
CID 134470966
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
8-bromo-2-diphenylphosphorylquinoline
CID 155932211
1,10-phenanthroline;samarium
CID 174616745
2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline
CID 134470943
11-(1,10-phenanthrolin-2-yl)-[1]benzofuro[3,2-b]quinoline
CID 138661744
bis(cobalt(2+));tetrakis(1,10-phenanthroline);phosphonato phosphate
CID 76853347
2-bis(4-phenylphenyl)phosphoryl-1,10-phenanthroline;2-dinaphthalen-2-ylphosphoryl-1,10-phenanthroline;2-(10-diphenylphosphorylanthracen-9-yl)-1,10-phenanthroline;2-[4-(4-diphenylphosphorylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-(4-diphenylphosphorylnaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]-1,10-phenanthroline;2-diphenylphosphoryl-1,10-phenanthroline;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-1,10-phenanthroline;2-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]-1,10-phenanthroline;2-(4-diphenylphosphorylphenyl)-1,10-phenanthroline;2-diphenylphosphoryl-9-phenyl-1,10-phenanthroline
CID 158785308
2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline
CID 134470932
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,10-phenanthroline
CID 152873116

Frequently Asked Questions

What is the IUPAC name of 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)?
The IUPAC name of 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+) (CID 166012299) is 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+).
What is the SMILES notation for 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)?
The canonical SMILES for 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+) is O=P(c1ccccc1)(c1ccc2ccc3cccnc3c2n1)c1ccc([O-])c2c1oc1ccc[nH+]c12.[Rb+].
What is the InChIKey of 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)?
The InChIKey is NYMVAALJSNSNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N3O3P.Rb/c33-21-13-14-23(29-25(21)28-22(35-29)9-5-17-31-28)36(34,20-7-2-1-3-8-20)24-15-12-19-11-10-18-6-4-16-30-26(18)27(19)32-24;/h1-17,33H;/q;+1.
What are the key properties of 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+)?
6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+) has a molecular weight of 572.92 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,10-phenanthrolin-2-yl(phenyl)phosphoryl]-[1]benzofuro[3,2-b]pyridin-1-ium-9-olate;rubidium(1+) is sourced from PubChem (CID 166012299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).