2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium

C83H63F3I8S4+4 — CID 165053640

IUPAC2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium
SMILESCC(C)c1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.CCc1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.Cc1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.FC(F)(F)c1ccc([S+]2c3ccccc3Cc3c2ccc(I)c3I)cc1
InChIInChI=1S/C22H19I2S.C21H17I2S.C20H12F3I2S.C20H15I2S/c1-14(2)15-3-7-20(8-4-15)25-21-9-5-18(23)12-16(21)11-17-13-19(24)6-10-22(17)25;1-2-14-3-7-19(8-4-14)24-20-9-5-17(22)12-15(20)11-16-13-18(23)6-10-21(16)24;21-20(22,23)13-5-7-14(8-6-13)26-17-4-2-1-3-12(17)11-15-18(26)10-9-16(24)19(15)25;1-13-2-6-18(7-3-13)23-19-8-4-16(21)11-14(19)10-15-12-17(22)5-9-20(15)23/h3-10,12-14H,11H2,1-2H3;3-10,12-13H,2,11H2,1H3;1-10H,11H2;2-9,11-12H,10H2,1H3/q4*+1
InChIKeyQBDBAXHPUYBSBB-UHFFFAOYSA-N
MW2260.91 g/mol
LogP26.59
Rot. Bonds6

About 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium

2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium (PubChem CID 165053640) has the molecular formula C83H63F3I8S4+4 and a molecular weight of 2260.91 g/mol. Its IUPAC name is 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium.

Molecular Properties

Compound Name2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium
PubChem CID165053640
Molecular FormulaC83H63F3I8S4+4
Molecular Weight2260.91 g/mol
Exact Mass2259.61
IUPAC Name2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium
SMILESCC(C)c1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.CCc1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.Cc1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.FC(F)(F)c1ccc([S+]2c3ccccc3Cc3c2ccc(I)c3I)cc1
InChIInChI=1S/C22H19I2S.C21H17I2S.C20H12F3I2S.C20H15I2S/c1-14(2)15-3-7-20(8-4-15)25-21-9-5-18(23)12-16(21)11-17-13-19(24)6-10-22(17)25;1-2-14-3-7-19(8-4-14)24-20-9-5-17(22)12-15(20)11-16-13-18(23)6-10-21(16)24;21-20(22,23)13-5-7-14(8-6-13)26-17-4-2-1-3-12(17)11-15-18(26)10-9-16(24)19(15)25;1-13-2-6-18(7-3-13)23-19-8-4-16(21)11-14(19)10-15-12-17(22)5-9-20(15)23/h3-10,12-14H,11H2,1-2H3;3-10,12-13H,2,11H2,1H3;1-10H,11H2;2-9,11-12H,10H2,1H3/q4*+1
InChIKeyQBDBAXHPUYBSBB-UHFFFAOYSA-N
XLogP26.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002260.91
LogP ≤ 526.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium?
The IUPAC name of 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium (CID 165053640) is 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium.
What is the SMILES notation for 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium?
The canonical SMILES for 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium is CC(C)c1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.CCc1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.Cc1ccc([S+]2c3ccc(I)cc3Cc3cc(I)ccc32)cc1.FC(F)(F)c1ccc([S+]2c3ccccc3Cc3c2ccc(I)c3I)cc1.
What is the InChIKey of 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium?
The InChIKey is QBDBAXHPUYBSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19I2S.C21H17I2S.C20H12F3I2S.C20H15I2S/c1-14(2)15-3-7-20(8-4-15)25-21-9-5-18(23)12-16(21)11-17-13-19(24)6-10-22(17)25;1-2-14-3-7-19(8-4-14)24-20-9-5-17(22)12-15(20)11-16-13-18(23)6-10-21(16)24;21-20(22,23)13-5-7-14(8-6-13)26-17-4-2-1-3-12(17)11-15-18(26)10-9-16(24)19(15)25;1-13-2-6-18(7-3-13)23-19-8-4-16(21)11-14(19)10-15-12-17(22)5-9-20(15)23/h3-10,12-14H,11H2,1-2H3;3-10,12-13H,2,11H2,1H3;1-10H,11H2;2-9,11-12H,10H2,1H3/q4*+1.
What are the key properties of 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium?
2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium has a molecular weight of 2260.91 g/mol, XLogP of 26.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium is sourced from PubChem (CID 165053640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).