11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one

C32H22F4N3O2+3 — CID 123472807

IUPAC11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one
SMILESO=C1OCC2(Cc3cc(F)cc(F)c3-c3cccc[n+]3Cc3cc(F)cc(F)c3-c3cccc[n+]32)[n+]2ccccc21
InChIInChI=1S/C32H22F4N3O2/c33-22-13-20-17-32(19-41-31(40)28-9-3-6-12-39(28)32)38-11-5-2-8-27(38)30-21(14-23(34)16-25(30)36)18-37-10-4-1-7-26(37)29(20)24(35)15-22/h1-16H,17-19H2/q+3
InChIKeyXJKKQJHBFKZBAV-UHFFFAOYSA-N
MW556.54 g/mol
LogP4.42
Rot. Bonds

About 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one

11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one (PubChem CID 123472807) has the molecular formula C32H22F4N3O2+3 and a molecular weight of 556.54 g/mol. Its IUPAC name is 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one.

Molecular Properties

Compound Name11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one
PubChem CID123472807
Molecular FormulaC32H22F4N3O2+3
Molecular Weight556.54 g/mol
Exact Mass556.16
IUPAC Name11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one
SMILESO=C1OCC2(Cc3cc(F)cc(F)c3-c3cccc[n+]3Cc3cc(F)cc(F)c3-c3cccc[n+]32)[n+]2ccccc21
InChIInChI=1S/C32H22F4N3O2/c33-22-13-20-17-32(19-41-31(40)28-9-3-6-12-39(28)32)38-11-5-2-8-27(38)30-21(14-23(34)16-25(30)36)18-37-10-4-1-7-26(37)29(20)24(35)15-22/h1-16H,17-19H2/q+3
InChIKeyXJKKQJHBFKZBAV-UHFFFAOYSA-N
XLogP4.42
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one?
The IUPAC name of 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one (CID 123472807) is 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one.
What is the SMILES notation for 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one?
The canonical SMILES for 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one is O=C1OCC2(Cc3cc(F)cc(F)c3-c3cccc[n+]3Cc3cc(F)cc(F)c3-c3cccc[n+]32)[n+]2ccccc21.
What is the InChIKey of 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one?
The InChIKey is XJKKQJHBFKZBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4N3O2/c33-22-13-20-17-32(19-41-31(40)28-9-3-6-12-39(28)32)38-11-5-2-8-27(38)30-21(14-23(34)16-25(30)36)18-37-10-4-1-7-26(37)29(20)24(35)15-22/h1-16H,17-19H2/q+3.
What are the key properties of 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one?
11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one has a molecular weight of 556.54 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11',13',25',27'-tetrafluorospiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,21'-7,20-diazoniapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9(14),10,12,15,17,19,24,26-dodecaene]-1-one is sourced from PubChem (CID 123472807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).