10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium

C28H25S+ — CID 154501968

IUPAC10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium
SMILESCC(C)c1ccc2c(c1)Cc1ccccc1[S+]2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H25S/c1-20(2)23-14-17-28-25(18-23)19-24-10-6-7-11-27(24)29(28)26-15-12-22(13-16-26)21-8-4-3-5-9-21/h3-18,20H,19H2,1-2H3/q+1
InChIKeyXEUGDHLBVRMIQG-UHFFFAOYSA-N
MW393.58 g/mol
LogP7.48
Rot. Bonds3

About 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium

10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium (PubChem CID 154501968) has the molecular formula C28H25S+ and a molecular weight of 393.58 g/mol. Its IUPAC name is 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium.

Molecular Properties

Compound Name10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium
PubChem CID154501968
Molecular FormulaC28H25S+
Molecular Weight393.58 g/mol
Exact Mass393.17
IUPAC Name10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium
SMILESCC(C)c1ccc2c(c1)Cc1ccccc1[S+]2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H25S/c1-20(2)23-14-17-28-25(18-23)19-24-10-6-7-11-27(24)29(28)26-15-12-22(13-16-26)21-8-4-3-5-9-21/h3-18,20H,19H2,1-2H3/q+1
InChIKeyXEUGDHLBVRMIQG-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 57.48
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

10-(4-chlorophenyl)-9H-thioxanthen-10-ium
CID 58364145
1-phenyl-4-(3-propan-2-ylphenyl)benzene;1-phenyl-4-(4-propan-2-ylphenyl)benzene
CID 160951739
pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride
CID 160801632
1-phenyl-4-[4-[1-(4-phenylphenyl)ethyl]phenyl]benzene
CID 174323056
ethane;phenol;1-phenyl-4-propan-2-ylbenzene
CID 159836751
ethane;molecular hydrogen;1-phenyl-4-propan-2-ylbenzene;propane
CID 142053065
2-methyl-4-phenyl-1-(3-propan-2-ylphenyl)benzene
CID 163504476
2-[4-[[4-(9H-fluoren-2-yl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]-9H-fluorene
CID 164833806
(9E)-9-[(4-phenylphenyl)methylidene]-2-propan-2-ylfluorene
CID 170544030
2-(4-phenylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 151062491
5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium
CID 176904485
4-methyl-1-phenyl-6-propan-2-ylnaphthalene
CID 157491424

Frequently Asked Questions

What is the IUPAC name of 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium?
The IUPAC name of 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium (CID 154501968) is 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium.
What is the SMILES notation for 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium?
The canonical SMILES for 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium is CC(C)c1ccc2c(c1)Cc1ccccc1[S+]2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium?
The InChIKey is XEUGDHLBVRMIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25S/c1-20(2)23-14-17-28-25(18-23)19-24-10-6-7-11-27(24)29(28)26-15-12-22(13-16-26)21-8-4-3-5-9-21/h3-18,20H,19H2,1-2H3/q+1.
What are the key properties of 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium?
10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium has a molecular weight of 393.58 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-phenylphenyl)-2-propan-2-yl-9H-thioxanthen-10-ium is sourced from PubChem (CID 154501968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).