8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene

C23H15N2S2+ — CID 162407916

IUPAC8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene
SMILESc1csc(-c2c(-c3cccs3)[n+]3ccccc3n3c2cc2ccccc23)c1
InChIInChI=1S/C23H15N2S2/c1-2-8-17-16(7-1)15-18-22(19-9-5-13-26-19)23(20-10-6-14-27-20)24-12-4-3-11-21(24)25(17)18/h1-15H/q+1
InChIKeyOABOWRZPIYXXQI-UHFFFAOYSA-N
MW383.52 g/mol
LogP6.29
Rot. Bonds2

About 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene

8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene (PubChem CID 162407916) has the molecular formula C23H15N2S2+ and a molecular weight of 383.52 g/mol. Its IUPAC name is 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene.

Molecular Properties

Compound Name8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene
PubChem CID162407916
Molecular FormulaC23H15N2S2+
Molecular Weight383.52 g/mol
Exact Mass383.07
IUPAC Name8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene
SMILESc1csc(-c2c(-c3cccs3)[n+]3ccccc3n3c2cc2ccccc23)c1
InChIInChI=1S/C23H15N2S2/c1-2-8-17-16(7-1)15-18-22(19-9-5-13-26-19)23(20-10-6-14-27-20)24-12-4-3-11-21(24)25(17)18/h1-15H/q+1
InChIKeyOABOWRZPIYXXQI-UHFFFAOYSA-N
XLogP6.29
TPSA8.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene with MolForge

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Related Compounds

8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate
CID 162407908
2-thiophen-2-ylindole-1-carboxylic acid
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4-(5-chloro-1H-pyrazol-3-yl)-1-thiophen-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline
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1-methyl-2-thiophen-2-ylbenzimidazole
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2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 25213369
2-(10-naphthalen-1-ylanthracen-9-yl)thiophene
CID 89341887
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
1-(naphthalen-2-ylmethyl)-2-thiophen-2-ylbenzimidazole
CID 4305398
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3-thiophen-2-yl-1-(3-thiophen-2-ylimidazo[1,5-a]pyridin-1-yl)selanylimidazo[1,5-a]pyridine
CID 139262364
9-(benzenesulfonyl)-2-thiophen-2-ylthieno[2,3-b]carbazole
CID 102475949

Frequently Asked Questions

What is the IUPAC name of 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene?
The IUPAC name of 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene (CID 162407916) is 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene.
What is the SMILES notation for 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene?
The canonical SMILES for 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene is c1csc(-c2c(-c3cccs3)[n+]3ccccc3n3c2cc2ccccc23)c1.
What is the InChIKey of 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene?
The InChIKey is OABOWRZPIYXXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N2S2/c1-2-8-17-16(7-1)15-18-22(19-9-5-13-26-19)23(20-10-6-14-27-20)24-12-4-3-11-21(24)25(17)18/h1-15H/q+1.
What are the key properties of 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene?
8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene has a molecular weight of 383.52 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene is sourced from PubChem (CID 162407916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).