2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate

C91H73O16S3+3 — CID 59660047

IUPAC2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate
SMILESCCC(OCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1)(OCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1)OCOCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C91H73O16S3/c1-2-91(105-52-50-100-86(93)58-103-68-37-46-83-77(55-68)89(96)74-25-13-16-28-80(74)109(83)71-41-32-65(33-42-71)62-20-8-4-9-21-62,106-53-51-101-87(94)59-104-69-38-47-84-78(56-69)90(97)75-26-14-17-29-81(75)110(84)72-43-34-66(35-44-72)63-22-10-5-11-23-63)107-60-98-48-49-99-85(92)57-102-67-36-45-82-76(54-67)88(95)73-24-12-15-27-79(73)108(82)70-39-30-64(31-40-70)61-18-6-3-7-19-61/h3-47,54-56H,2,48-53,57-60H2,1H3/q+3
InChIKeyWIOFCORHNYKWMK-UHFFFAOYSA-N
MW1518.77 g/mol
LogP19.16
Rot. Bonds30

About 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate

2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate (PubChem CID 59660047) has the molecular formula C91H73O16S3+3 and a molecular weight of 1518.77 g/mol. Its IUPAC name is 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate.

Molecular Properties

Compound Name2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate
PubChem CID59660047
Molecular FormulaC91H73O16S3+3
Molecular Weight1518.77 g/mol
Exact Mass1517.40
IUPAC Name2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate
SMILESCCC(OCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1)(OCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1)OCOCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C91H73O16S3/c1-2-91(105-52-50-100-86(93)58-103-68-37-46-83-77(55-68)89(96)74-25-13-16-28-80(74)109(83)71-41-32-65(33-42-71)62-20-8-4-9-21-62,106-53-51-101-87(94)59-104-69-38-47-84-78(56-69)90(97)75-26-14-17-29-81(75)110(84)72-43-34-66(35-44-72)63-22-10-5-11-23-63)107-60-98-48-49-99-85(92)57-102-67-36-45-82-76(54-67)88(95)73-24-12-15-27-79(73)108(82)70-39-30-64(31-40-70)61-18-6-3-7-19-61/h3-47,54-56H,2,48-53,57-60H2,1H3/q+3
InChIKeyWIOFCORHNYKWMK-UHFFFAOYSA-N
XLogP19.16
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.77
LogP ≤ 519.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
4-[4-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxybutoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679423
3-[2-[2,2-Bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]-3-[2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]ethoxy]propoxy]ethoxy]propyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679424
2-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679425
4-[2,2-Bis[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxymethyl]butoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679428
2,3-Bis[[2-(1,3-difluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy]propyl 2-(1,3-difluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679429
2-[2-[3-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]-2,2-bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679433
2-(2-Ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid
CID 161304240
2-(2-Ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid
CID 161429600
(1-Methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate
CID 163696253
Ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate
CID 165070874
2-(4-Fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
CID 169017199

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The IUPAC name of 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate (CID 59660047) is 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate.
What is the SMILES notation for 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The canonical SMILES for 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate is CCC(OCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1)(OCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1)OCOCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The InChIKey is WIOFCORHNYKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H73O16S3/c1-2-91(105-52-50-100-86(93)58-103-68-37-46-83-77(55-68)89(96)74-25-13-16-28-80(74)109(83)71-41-32-65(33-42-71)62-20-8-4-9-21-62,106-53-51-101-87(94)59-104-69-38-47-84-78(56-69)90(97)75-26-14-17-29-81(75)110(84)72-43-34-66(35-44-72)63-22-10-5-11-23-63)107-60-98-48-49-99-85(92)57-102-67-36-45-82-76(54-67)88(95)73-24-12-15-27-79(73)108(82)70-39-30-64(31-40-70)61-18-6-3-7-19-61/h3-47,54-56H,2,48-53,57-60H2,1H3/q+3.
What are the key properties of 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate has a molecular weight of 1518.77 g/mol, XLogP of 19.16, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis[2-[2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxyethoxy]propoxymethoxy]ethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate is sourced from PubChem (CID 59660047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).