5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium

C26H21S2+ — CID 176904506

IUPAC5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium
SMILESCCc1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C26H21S2/c1-2-19-11-13-20(14-12-19)21-15-17-22(18-16-21)28-25-9-5-3-7-23(25)27-24-8-4-6-10-26(24)28/h3-18H,2H2,1H3/q+1
InChIKeyYNEFGPYBYPONGJ-UHFFFAOYSA-N
MW397.59 g/mol
LogP7.48
Rot. Bonds3

About 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium

5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium (PubChem CID 176904506) has the molecular formula C26H21S2+ and a molecular weight of 397.59 g/mol. Its IUPAC name is 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium.

Molecular Properties

Compound Name5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium
PubChem CID176904506
Molecular FormulaC26H21S2+
Molecular Weight397.59 g/mol
Exact Mass397.11
IUPAC Name5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium
SMILESCCc1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C26H21S2/c1-2-19-11-13-20(14-12-19)21-15-17-22(18-16-21)28-25-9-5-3-7-23(25)27-24-8-4-6-10-26(24)28/h3-18H,2H2,1H3/q+1
InChIKeyYNEFGPYBYPONGJ-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812
acetylene;1-ethyl-4-phenylbenzene
CID 175126841
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830
1-ethyl-4-(2-phenylphenyl)benzene;sulfane
CID 160558702
5-[(Z)-pent-2-en-2-yl]thianthren-5-ium
CID 11749454
4-ethyl-N-[4-[4-[4-(4-ethyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 121323857
2-chloro-5-(4-ethylphenyl)pyrimidine
CID 82114110
1-chloro-4-[2-(4-ethylphenyl)phenyl]benzene
CID 166659313
1,4-bis[(4-ethylphenyl)methyl]benzene;ethane;1-ethyl-4-[[4-[4-[(4-ethylphenyl)methyl]phenyl]phenyl]methyl]benzene
CID 163605506
cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol
CID 159437304

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium?
The IUPAC name of 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium (CID 176904506) is 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium.
What is the SMILES notation for 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium?
The canonical SMILES for 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium is CCc1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.
What is the InChIKey of 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium?
The InChIKey is YNEFGPYBYPONGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21S2/c1-2-19-11-13-20(14-12-19)21-15-17-22(18-16-21)28-25-9-5-3-7-23(25)27-24-8-4-6-10-26(24)28/h3-18H,2H2,1H3/q+1.
What are the key properties of 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium?
5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium has a molecular weight of 397.59 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium is sourced from PubChem (CID 176904506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).