1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one

C53H60Cl2O10S2 — CID 122531907

IUPAC1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one
SMILESCCC(C)(CC(C)OC(C)(CC)C(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)OCC(C)(C)COC1(C)CC(OC(C)C(=O)COc2ccc(Cl)c3c(=O)c4ccccc4sc23)C1
InChIInChI=1S/C53H60Cl2O10S2/c1-10-51(7,24-31(3)65-53(9,11-2)43(57)28-61-40-23-21-37(55)45-47(59)35-17-13-15-19-42(35)67-49(40)45)62-29-50(5,6)30-63-52(8)25-33(26-52)64-32(4)38(56)27-60-39-22-20-36(54)44-46(58)34-16-12-14-18-41(34)66-48(39)44/h12-23,31-33H,10-11,24-30H2,1-9H3
InChIKeyTZGIYFOYHZTOHG-UHFFFAOYSA-N
MW992.09 g/mol
LogP12.56
Rot. Bonds22

About 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one

1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one (PubChem CID 122531907) has the molecular formula C53H60Cl2O10S2 and a molecular weight of 992.09 g/mol. Its IUPAC name is 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one.

Molecular Properties

Compound Name1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one
PubChem CID122531907
Molecular FormulaC53H60Cl2O10S2
Molecular Weight992.09 g/mol
Exact Mass990.30
IUPAC Name1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one
SMILESCCC(C)(CC(C)OC(C)(CC)C(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)OCC(C)(C)COC1(C)CC(OC(C)C(=O)COc2ccc(Cl)c3c(=O)c4ccccc4sc23)C1
InChIInChI=1S/C53H60Cl2O10S2/c1-10-51(7,24-31(3)65-53(9,11-2)43(57)28-61-40-23-21-37(55)45-47(59)35-17-13-15-19-42(35)67-49(40)45)62-29-50(5,6)30-63-52(8)25-33(26-52)64-32(4)38(56)27-60-39-22-20-36(54)44-46(58)34-16-12-14-18-41(34)66-48(39)44/h12-23,31-33H,10-11,24-30H2,1-9H3
InChIKeyTZGIYFOYHZTOHG-UHFFFAOYSA-N
XLogP12.56
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.09
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one?
The IUPAC name of 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one (CID 122531907) is 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one.
What is the SMILES notation for 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one?
The canonical SMILES for 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one is CCC(C)(CC(C)OC(C)(CC)C(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)OCC(C)(C)COC1(C)CC(OC(C)C(=O)COc2ccc(Cl)c3c(=O)c4ccccc4sc23)C1.
What is the InChIKey of 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one?
The InChIKey is TZGIYFOYHZTOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60Cl2O10S2/c1-10-51(7,24-31(3)65-53(9,11-2)43(57)28-61-40-23-21-37(55)45-47(59)35-17-13-15-19-42(35)67-49(40)45)62-29-50(5,6)30-63-52(8)25-33(26-52)64-32(4)38(56)27-60-39-22-20-36(54)44-46(58)34-16-12-14-18-41(34)66-48(39)44/h12-23,31-33H,10-11,24-30H2,1-9H3.
What are the key properties of 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one?
1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one has a molecular weight of 992.09 g/mol, XLogP of 12.56, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-[3-[3-[5-[1-(1-chloro-9-oxothioxanthen-4-yl)oxy-3-methyl-2-oxopentan-3-yl]oxy-3-methylhexan-3-yl]oxy-2,2-dimethylpropoxy]-3-methylcyclobutyl]oxy-2-oxobutoxy]thioxanthen-9-one is sourced from PubChem (CID 122531907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).