1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene

C17H16S2+2 — CID 10814674

IUPAC1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)[S+]1c3ccccc3[S+]2C2CCCC21
InChIInChI=1S/C17H16S2/c1-2-7-13-12(6-1)18-14-8-3-4-9-15(14)19(13)17-11-5-10-16(17)18/h1-4,6-9,16-17H,5,10-11H2/q+2
InChIKeyUQVXUIODRRRRCJ-UHFFFAOYSA-N
MW284.45 g/mol
LogP4.01
Rot. Bonds

About 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene

1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene (PubChem CID 10814674) has the molecular formula C17H16S2+2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene
PubChem CID10814674
Molecular FormulaC17H16S2+2
Molecular Weight284.45 g/mol
Exact Mass284.07
IUPAC Name1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)[S+]1c3ccccc3[S+]2C2CCCC21
InChIInChI=1S/C17H16S2/c1-2-7-13-12(6-1)18-14-8-3-4-9-15(14)19(13)17-11-5-10-16(17)18/h1-4,6-9,16-17H,5,10-11H2/q+2
InChIKeyUQVXUIODRRRRCJ-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
CID 10929152
1,9-dithioniapentacyclo[7.6.6.02,8.010,15.016,21]henicosa-10,12,14,16,18,20-hexaene;bis(hexafluoroantimony(1-))
CID 16689515
5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium
CID 102379105
9-cyclobutylcarbazole
CID 66713557
(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate
CID 11363417
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;naphthalene
CID 159909847
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
9-(cyclobutylmethyl)carbazole
CID 130274210
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456
1-(cyclobutylmethyl)-2,3-dimethyl-2H-benzimidazole
CID 167159789
3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine
CID 170993715
2-[(4-benzylpiperazin-1-yl)methyl]cyclopentan-1-amine
CID 62616072

Frequently Asked Questions

What is the IUPAC name of 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene (CID 10814674) is 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene is c1ccc2c(c1)[S+]1c3ccccc3[S+]2C2CCCC21.
What is the InChIKey of 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene?
The InChIKey is UQVXUIODRRRRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S2/c1-2-7-13-12(6-1)18-14-8-3-4-9-15(14)19(13)17-11-5-10-16(17)18/h1-4,6-9,16-17H,5,10-11H2/q+2.
What are the key properties of 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene?
1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene has a molecular weight of 284.45 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dithioniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 10814674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).