6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]

C22H16N2O2Se+2 — CID 154591061

IUPAC6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]
SMILESc1ccc2c(c1)O[Se]1(Oc3ccccc3-c3cccc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C22H16N2O2Se/c1-3-13-21-17(9-1)19-11-5-7-15-23(19)27(25-21)24-16-8-6-12-20(24)18-10-2-4-14-22(18)26-27/h1-16H/q+2
InChIKeyGEKBZGLYZFFECQ-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.21
Rot. Bonds

About 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]

6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium] (PubChem CID 154591061) has the molecular formula C22H16N2O2Se+2 and a molecular weight of 419.34 g/mol. Its IUPAC name is 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium].

Molecular Properties

Compound Name6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]
PubChem CID154591061
Molecular FormulaC22H16N2O2Se+2
Molecular Weight419.34 g/mol
Exact Mass420.04
IUPAC Name6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]
SMILESc1ccc2c(c1)O[Se]1(Oc3ccccc3-c3cccc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C22H16N2O2Se/c1-3-13-21-17(9-1)19-11-5-7-15-23(19)27(25-21)24-16-8-6-12-20(24)18-10-2-4-14-22(18)26-27/h1-16H/q+2
InChIKeyGEKBZGLYZFFECQ-UHFFFAOYSA-N
XLogP3.21
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]?
The IUPAC name of 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium] (CID 154591061) is 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium].
What is the SMILES notation for 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]?
The canonical SMILES for 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium] is c1ccc2c(c1)O[Se]1(Oc3ccccc3-c3cccc[n+]31)[n+]1ccccc1-2.
What is the InChIKey of 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]?
The InChIKey is GEKBZGLYZFFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2Se/c1-3-13-21-17(9-1)19-11-5-7-15-23(19)27(25-21)24-16-8-6-12-20(24)18-10-2-4-14-22(18)26-27/h1-16H/q+2.
What are the key properties of 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium]?
6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium] has a molecular weight of 419.34 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6'-spirobi[pyrido[1,2-c][1,2,3]benzoxaselenazin-7-ium] is sourced from PubChem (CID 154591061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).