2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol

C52H84O2S4 — CID 170271511

IUPAC2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol
SMILESCCCCC(C)CC1SC(CC2CC2CC2CS2)C(CCCCCCCc2ccc(C(C)(C)C)c(O)c2)SSC1CCCCCCCc1ccc(C(C)(C)C)c(O)c1
InChIInChI=1S/C52H84O2S4/c1-9-10-21-37(2)30-49-47(24-19-15-11-13-17-22-38-26-28-43(45(53)31-38)51(3,4)5)57-58-48(50(56-49)35-41-33-40(41)34-42-36-55-42)25-20-16-12-14-18-23-39-27-29-44(46(54)32-39)52(6,7)8/h26-29,31-32,37,40-42,47-50,53-54H,9-25,30,33-36H2,1-8H3
InChIKeyCQOJAGKONSQSBH-UHFFFAOYSA-N
MW869.51 g/mol
LogP16.51
Rot. Bonds25

About 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol

2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol (PubChem CID 170271511) has the molecular formula C52H84O2S4 and a molecular weight of 869.51 g/mol. Its IUPAC name is 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol
PubChem CID170271511
Molecular FormulaC52H84O2S4
Molecular Weight869.51 g/mol
Exact Mass868.54
IUPAC Name2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol
SMILESCCCCC(C)CC1SC(CC2CC2CC2CS2)C(CCCCCCCc2ccc(C(C)(C)C)c(O)c2)SSC1CCCCCCCc1ccc(C(C)(C)C)c(O)c1
InChIInChI=1S/C52H84O2S4/c1-9-10-21-37(2)30-49-47(24-19-15-11-13-17-22-38-26-28-43(45(53)31-38)51(3,4)5)57-58-48(50(56-49)35-41-33-40(41)34-42-36-55-42)25-20-16-12-14-18-23-39-27-29-44(46(54)32-39)52(6,7)8/h26-29,31-32,37,40-42,47-50,53-54H,9-25,30,33-36H2,1-8H3
InChIKeyCQOJAGKONSQSBH-UHFFFAOYSA-N
XLogP16.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.51
LogP ≤ 516.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol
CID 162770701
2-tert-butyl-5-[7-[3-[[6-[[3-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]thiiran-2-yl]methyl]-3,5-dipropyl-1,4-dithian-2-yl]methyl]thiiran-2-yl]heptyl]phenol
CID 162770700
[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate
CID 162770706
2-tert-butyl-4-pentylphenol
CID 19933254
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2,4-ditert-butyl-5-[2-(4-tert-butyl-3-hydroxyphenyl)ethyl]phenol
CID 138634849
4-hexyl-2-propan-2-ylphenol
CID 154277952
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate
CID 170270984
2-iodo-5-pentadecylphenol
CID 11953466
2-ethyl-5-nonylphenol
CID 54394722

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol?
The IUPAC name of 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol (CID 170271511) is 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol.
What is the SMILES notation for 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol?
The canonical SMILES for 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol is CCCCC(C)CC1SC(CC2CC2CC2CS2)C(CCCCCCCc2ccc(C(C)(C)C)c(O)c2)SSC1CCCCCCCc1ccc(C(C)(C)C)c(O)c1.
What is the InChIKey of 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol?
The InChIKey is CQOJAGKONSQSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84O2S4/c1-9-10-21-37(2)30-49-47(24-19-15-11-13-17-22-38-26-28-43(45(53)31-38)51(3,4)5)57-58-48(50(56-49)35-41-33-40(41)34-42-36-55-42)25-20-16-12-14-18-23-39-27-29-44(46(54)32-39)52(6,7)8/h26-29,31-32,37,40-42,47-50,53-54H,9-25,30,33-36H2,1-8H3.
What are the key properties of 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol?
2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol has a molecular weight of 869.51 g/mol, XLogP of 16.51, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol is sourced from PubChem (CID 170271511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).