2-thianthren-5-ium-5-ylthianthrene

C24H15S4+ — CID 21363359

IUPAC2-thianthren-5-ium-5-ylthianthrene
SMILESc1ccc2c(c1)Sc1ccc([S+]3c4ccccc4Sc4ccccc43)cc1S2
InChIInChI=1S/C24H15S4/c1-2-8-18-17(7-1)25-19-14-13-16(15-22(19)26-18)28-23-11-5-3-9-20(23)27-21-10-4-6-12-24(21)28/h1-15H/q+1
InChIKeyZPZUSALBNNZTDP-UHFFFAOYSA-N
MW431.65 g/mol
LogP7.86
Rot. Bonds1

About 2-thianthren-5-ium-5-ylthianthrene

2-thianthren-5-ium-5-ylthianthrene (PubChem CID 21363359) has the molecular formula C24H15S4+ and a molecular weight of 431.65 g/mol. Its IUPAC name is 2-thianthren-5-ium-5-ylthianthrene.

Molecular Properties

Compound Name2-thianthren-5-ium-5-ylthianthrene
PubChem CID21363359
Molecular FormulaC24H15S4+
Molecular Weight431.65 g/mol
Exact Mass431.01
IUPAC Name2-thianthren-5-ium-5-ylthianthrene
SMILESc1ccc2c(c1)Sc1ccc([S+]3c4ccccc4Sc4ccccc43)cc1S2
InChIInChI=1S/C24H15S4/c1-2-8-18-17(7-1)25-19-14-13-16(15-22(19)26-18)28-23-11-5-3-9-20(23)27-21-10-4-6-12-24(21)28/h1-15H/q+1
InChIKeyZPZUSALBNNZTDP-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.65
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-phenylthianthren-5-ium tetrafluoroborate
CID 14198292
2-(3-thianthren-5-ium-5-ylphenyl)ethanol
CID 58939678
5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium
CID 176904506
5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate
CID 176904559
1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate
CID 138961660
5-(4-propoxyphenyl)thianthren-5-ium bromide
CID 87311940
CID 160621349
CID 160621349
benzo[b]thianthrene
CID 19906774
N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide
CID 11813725
1-chloro-5-phenylthianthren-5-ium hexafluorophosphate
CID 71301098
3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile
CID 171393439
5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium
CID 176904485

Frequently Asked Questions

What is the IUPAC name of 2-thianthren-5-ium-5-ylthianthrene?
The IUPAC name of 2-thianthren-5-ium-5-ylthianthrene (CID 21363359) is 2-thianthren-5-ium-5-ylthianthrene.
What is the SMILES notation for 2-thianthren-5-ium-5-ylthianthrene?
The canonical SMILES for 2-thianthren-5-ium-5-ylthianthrene is c1ccc2c(c1)Sc1ccc([S+]3c4ccccc4Sc4ccccc43)cc1S2.
What is the InChIKey of 2-thianthren-5-ium-5-ylthianthrene?
The InChIKey is ZPZUSALBNNZTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15S4/c1-2-8-18-17(7-1)25-19-14-13-16(15-22(19)26-18)28-23-11-5-3-9-20(23)27-21-10-4-6-12-24(21)28/h1-15H/q+1.
What are the key properties of 2-thianthren-5-ium-5-ylthianthrene?
2-thianthren-5-ium-5-ylthianthrene has a molecular weight of 431.65 g/mol, XLogP of 7.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thianthren-5-ium-5-ylthianthrene is sourced from PubChem (CID 21363359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).