gold(1+);nitrobenzene;1,10-phenanthroline

C18H12AuN3O2 — CID 135082789

IUPACgold(1+);nitrobenzene;1,10-phenanthroline
SMILESO=[N+]([O-])c1[c-]cccc1.[Au+].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H4NO2.Au/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;/h1-8H;1-4H;/q;-1;+1
InChIKeyDMJLGVNCRXLESK-UHFFFAOYSA-N
MW499.28 g/mol
LogP4.18
Rot. Bonds1

About gold(1+);nitrobenzene;1,10-phenanthroline

gold(1+);nitrobenzene;1,10-phenanthroline (PubChem CID 135082789) has the molecular formula C18H12AuN3O2 and a molecular weight of 499.28 g/mol. Its IUPAC name is gold(1+);nitrobenzene;1,10-phenanthroline.

Molecular Properties

Compound Namegold(1+);nitrobenzene;1,10-phenanthroline
PubChem CID135082789
Molecular FormulaC18H12AuN3O2
Molecular Weight499.28 g/mol
Exact Mass499.06
IUPAC Namegold(1+);nitrobenzene;1,10-phenanthroline
SMILESO=[N+]([O-])c1[c-]cccc1.[Au+].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H4NO2.Au/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;/h1-8H;1-4H;/q;-1;+1
InChIKeyDMJLGVNCRXLESK-UHFFFAOYSA-N
XLogP4.18
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.28
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 134852168
7-nitroquinolin-8-amine
CID 12663942
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
1,10-phenanthroline;samarium
CID 174616745
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
bis(1,10-phenanthroline);ruthenium
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Frequently Asked Questions

What is the IUPAC name of gold(1+);nitrobenzene;1,10-phenanthroline?
The IUPAC name of gold(1+);nitrobenzene;1,10-phenanthroline (CID 135082789) is gold(1+);nitrobenzene;1,10-phenanthroline.
What is the SMILES notation for gold(1+);nitrobenzene;1,10-phenanthroline?
The canonical SMILES for gold(1+);nitrobenzene;1,10-phenanthroline is O=[N+]([O-])c1[c-]cccc1.[Au+].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of gold(1+);nitrobenzene;1,10-phenanthroline?
The InChIKey is DMJLGVNCRXLESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6H4NO2.Au/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;/h1-8H;1-4H;/q;-1;+1.
What are the key properties of gold(1+);nitrobenzene;1,10-phenanthroline?
gold(1+);nitrobenzene;1,10-phenanthroline has a molecular weight of 499.28 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for gold(1+);nitrobenzene;1,10-phenanthroline is sourced from PubChem (CID 135082789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).