spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]

C27H16N2O3+2 — CID 23561733

IUPACspiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]
SMILESc1ccc2c(c1)OC1(c3ccccc3-c3oc4ccccc4[n+]31)[n+]1c-2oc2ccccc21
InChIInChI=1S/C27H16N2O3/c1-3-11-19-17(9-1)25-28(20-12-4-7-15-23(20)30-25)27(19)29-21-13-5-8-16-24(21)31-26(29)18-10-2-6-14-22(18)32-27/h1-16H/q+2
InChIKeyJWNYTEFWJMTLEX-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.00
Rot. Bonds

About spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]

spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium] (PubChem CID 23561733) has the molecular formula C27H16N2O3+2 and a molecular weight of 416.44 g/mol. Its IUPAC name is spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium].

Molecular Properties

Compound Namespiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]
PubChem CID23561733
Molecular FormulaC27H16N2O3+2
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Namespiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]
SMILESc1ccc2c(c1)OC1(c3ccccc3-c3oc4ccccc4[n+]31)[n+]1c-2oc2ccccc21
InChIInChI=1S/C27H16N2O3/c1-3-11-19-17(9-1)25-28(20-12-4-7-15-23(20)30-25)27(19)29-21-13-5-8-16-24(21)31-26(29)18-10-2-6-14-22(18)32-27/h1-16H/q+2
InChIKeyJWNYTEFWJMTLEX-UHFFFAOYSA-N
XLogP5.00
TPSA43.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium] with MolForge

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Related Compounds

6,6-dimethylnaphtho[2,3-c]chromene
CID 59403858
2,2'-bis(1-benzofuran-2-yl)spiro[fluorene-9,9'-xanthene]
CID 59096391
2,2-bis(trifluoromethyl)-1-benzofuran-3-one
CID 13384251
10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 91409840
2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 90249410
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
4'-(dimethylamino)spiro[2-benzofuran-3,1'-cyclohexane]-1-one;hydrochloride
CID 12717450
spiro[benzo[c]chromene-6,2'-pyran]
CID 134973282
2-(6,6-dimethylbenzo[c]chromen-10-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
CID 168802742
1-(1-benzofuran-2-yl)-4-fluoro-2,3-dihydroinden-1-ol
CID 114724678
CID 134944070
CID 134944070
5,5-dihydroxychromeno[4,3-c]chromen-11-one
CID 141072451

Frequently Asked Questions

What is the IUPAC name of spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]?
The IUPAC name of spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium] (CID 23561733) is spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium].
What is the SMILES notation for spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]?
The canonical SMILES for spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium] is c1ccc2c(c1)OC1(c3ccccc3-c3oc4ccccc4[n+]31)[n+]1c-2oc2ccccc21.
What is the InChIKey of spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]?
The InChIKey is JWNYTEFWJMTLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O3/c1-3-11-19-17(9-1)25-28(20-12-4-7-15-23(20)30-25)27(19)29-21-13-5-8-16-24(21)31-26(29)18-10-2-6-14-22(18)32-27/h1-16H/q+2.
What are the key properties of spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]?
spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium] has a molecular weight of 416.44 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium] is sourced from PubChem (CID 23561733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).