1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone

C17H11BF2N2OS2 — CID 59950573

IUPAC1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone
SMILESCC(=O)C1=C2Sc3ccccc3N2[B-](F)(F)[n+]2c1sc1ccccc12
InChIInChI=1S/C17H11BF2N2OS2/c1-10(23)15-16-21(11-6-2-4-8-13(11)24-16)18(19,20)22-12-7-3-5-9-14(12)25-17(15)22/h2-9H,1H3
InChIKeyNLTIOPPVKDQLES-UHFFFAOYSA-N
MW372.23 g/mol
LogP4.30
Rot. Bonds1

About 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone

1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone (PubChem CID 59950573) has the molecular formula C17H11BF2N2OS2 and a molecular weight of 372.23 g/mol. Its IUPAC name is 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone
PubChem CID59950573
Molecular FormulaC17H11BF2N2OS2
Molecular Weight372.23 g/mol
Exact Mass372.04
IUPAC Name1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone
SMILESCC(=O)C1=C2Sc3ccccc3N2[B-](F)(F)[n+]2c1sc1ccccc12
InChIInChI=1S/C17H11BF2N2OS2/c1-10(23)15-16-21(11-6-2-4-8-13(11)24-16)18(19,20)22-12-7-3-5-9-14(12)25-17(15)22/h2-9H,1H3
InChIKeyNLTIOPPVKDQLES-UHFFFAOYSA-N
XLogP4.30
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone with MolForge

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Related Compounds

1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone
CID 163654376
2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol
CID 1194689
1-(4-phenothiazin-10-ylphenyl)ethanone
CID 86206499
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
CID 177477613
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 135801657
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide
CID 138398295
13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile
CID 139193566
3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
CID 23640242
(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate
CID 156672767
S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate
CID 6519478
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone?
The IUPAC name of 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone (CID 59950573) is 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone.
What is the SMILES notation for 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone?
The canonical SMILES for 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone is CC(=O)C1=C2Sc3ccccc3N2[B-](F)(F)[n+]2c1sc1ccccc12.
What is the InChIKey of 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone?
The InChIKey is NLTIOPPVKDQLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BF2N2OS2/c1-10(23)15-16-21(11-6-2-4-8-13(11)24-16)18(19,20)22-12-7-3-5-9-14(12)25-17(15)22/h2-9H,1H3.
What are the key properties of 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone?
1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone has a molecular weight of 372.23 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone is sourced from PubChem (CID 59950573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).