3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C20H10N6O3 — CID 2840289

IUPAC3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(N4N=N4)cc3Oc3cc(N4N=N4)ccc32)c2ccccc21
InChIInChI=1S/C20H10N6O3/c27-19-13-3-1-2-4-14(13)20(29-19)15-7-5-11(25-21-22-25)9-17(15)28-18-10-12(26-23-24-26)6-8-16(18)20/h1-10H
InChIKeyPLZCAZMPGFTIPU-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.46
Rot. Bonds2

About 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 2840289) has the molecular formula C20H10N6O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID2840289
Molecular FormulaC20H10N6O3
Molecular Weight382.34 g/mol
Exact Mass382.08
IUPAC Name3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(N4N=N4)cc3Oc3cc(N4N=N4)ccc32)c2ccccc21
InChIInChI=1S/C20H10N6O3/c27-19-13-3-1-2-4-14(13)20(29-19)15-7-5-11(25-21-22-25)9-17(15)28-18-10-12(26-23-24-26)6-8-16(18)20/h1-10H
InChIKeyPLZCAZMPGFTIPU-UHFFFAOYSA-N
XLogP4.46
TPSA90.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 2840289) is 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(N4N=N4)cc3Oc3cc(N4N=N4)ccc32)c2ccccc21.
What is the InChIKey of 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PLZCAZMPGFTIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N6O3/c27-19-13-3-1-2-4-14(13)20(29-19)15-7-5-11(25-21-22-25)9-17(15)28-18-10-12(26-23-24-26)6-8-16(18)20/h1-10H.
What are the key properties of 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 382.34 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 2840289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).