1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene

C18H18S2+2 — CID 10929152

IUPAC1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)[S+]1c3ccccc3[S+]2C2CCCCC21
InChIInChI=1S/C18H18S2/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-3,5,7-9,11,16,18H,4,6,10,12H2/q+2
InChIKeyDCUQHMWVPKDNRT-UHFFFAOYSA-N
MW298.48 g/mol
LogP4.40
Rot. Bonds

About 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene

1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene (PubChem CID 10929152) has the molecular formula C18H18S2+2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
PubChem CID10929152
Molecular FormulaC18H18S2+2
Molecular Weight298.48 g/mol
Exact Mass298.08
IUPAC Name1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)[S+]1c3ccccc3[S+]2C2CCCCC21
InChIInChI=1S/C18H18S2/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-3,5,7-9,11,16,18H,4,6,10,12H2/q+2
InChIKeyDCUQHMWVPKDNRT-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 54.40
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[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene
CID 10814674
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-cyclononylcarbazole
CID 139570160
(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
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene
CID 161014557
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;naphthalene
CID 159909847
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CID 82089376
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
cyclohexyltellanylbenzene
CID 10902271
1-cyclopentyl-2-fluorobenzene
CID 53415938

Frequently Asked Questions

What is the IUPAC name of 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene?
The IUPAC name of 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene (CID 10929152) is 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene?
The canonical SMILES for 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene is c1ccc2c(c1)[S+]1c3ccccc3[S+]2C2CCCCC21.
What is the InChIKey of 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene?
The InChIKey is DCUQHMWVPKDNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S2/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-3,5,7-9,11,16,18H,4,6,10,12H2/q+2.
What are the key properties of 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene?
1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene has a molecular weight of 298.48 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 10929152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).