4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol

C46H54N2O2S2 — CID 71262712

IUPAC4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol
SMILESCC(C)(C)c1cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-n3cc4ccccc4c3)c2O)c(O)c(-n2cc3ccccc3c2)c1
InChIInChI=1S/C46H54N2O2S2/c1-45(2,3)37-21-35(43(49)39(23-37)47-25-31-15-11-12-16-32(31)26-47)29-51-41-19-9-7-8-10-20-42(41)52-30-36-22-38(46(4,5)6)24-40(44(36)50)48-27-33-17-13-14-18-34(33)28-48/h11-18,21-28,41-42,49-50H,7-10,19-20,29-30H2,1-6H3/t41-,42-/m0/s1
InChIKeyFODGBXYASUVHAT-COCZKOEFSA-N
MW731.08 g/mol
LogP12.84
Rot. Bonds8

About 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol

4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol (PubChem CID 71262712) has the molecular formula C46H54N2O2S2 and a molecular weight of 731.08 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol
PubChem CID71262712
Molecular FormulaC46H54N2O2S2
Molecular Weight731.08 g/mol
Exact Mass730.36
IUPAC Name4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol
SMILESCC(C)(C)c1cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-n3cc4ccccc4c3)c2O)c(O)c(-n2cc3ccccc3c2)c1
InChIInChI=1S/C46H54N2O2S2/c1-45(2,3)37-21-35(43(49)39(23-37)47-25-31-15-11-12-16-32(31)26-47)29-51-41-19-9-7-8-10-20-42(41)52-30-36-22-38(46(4,5)6)24-40(44(36)50)48-27-33-17-13-14-18-34(33)28-48/h11-18,21-28,41-42,49-50H,7-10,19-20,29-30H2,1-6H3/t41-,42-/m0/s1
InChIKeyFODGBXYASUVHAT-COCZKOEFSA-N
XLogP12.84
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.08
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol with MolForge

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Related Compounds

2-Carbazol-9-yl-6-[2-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylbutylsulfanyl]phenyl]-4-methylphenol
CID 20749790
2-Carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]sulfanylpropylsulfanyl]phenyl]-4-methylphenol
CID 21030304
2-[2-[[2-Hydroxy-5-methyl-3-(1-methylindol-4-yl)phenyl]methylsulfanyl]ethylsulfanylmethyl]-4-methyl-6-(1-methylindol-4-yl)phenol
CID 57857301
4-Tert-butyl-2-[[2-[(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)methylsulfanyl]phenyl]sulfanylmethyl]-6-carbazol-9-ylphenol
CID 57857304
4-Tert-butyl-2-[2-[(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)methylsulfanyl]ethylsulfanylmethyl]-6-carbazol-9-ylphenol
CID 57857317
4-Tert-butyl-2-[[2-[[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]methylsulfanyl]phenyl]sulfanylmethyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol
CID 57857331
4-Tert-butyl-2-[3-[(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)methylsulfanyl]propylsulfanylmethyl]-6-carbazol-9-ylphenol
CID 57857332
2-Carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methylsulfanyl]phenyl]sulfanylmethyl]-4-methylphenol
CID 57857339
2-[[2-[[2-Hydroxy-5-methyl-3-(1-methylindol-4-yl)phenyl]methylsulfanyl]phenyl]sulfanylmethyl]-4-methyl-6-(1-methylindol-4-yl)phenol
CID 57857346
4-Tert-butyl-2-[2-[[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]methylsulfanyl]ethylsulfanylmethyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol
CID 57857349
2-[[2-[(5-Tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)methylsulfanyl]phenyl]sulfanylmethyl]-6-carbazol-9-yl-4-(2-methylpropyl)phenol
CID 58076435
4-Butyl-2-[[2-[(5-butyl-3-carbazol-9-yl-2-hydroxyphenyl)methylsulfanyl]phenyl]sulfanylmethyl]-6-carbazol-9-ylphenol
CID 68032334

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol?
The IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol (CID 71262712) is 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol.
What is the SMILES notation for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol?
The canonical SMILES for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol is CC(C)(C)c1cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-n3cc4ccccc4c3)c2O)c(O)c(-n2cc3ccccc3c2)c1.
What is the InChIKey of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol?
The InChIKey is FODGBXYASUVHAT-COCZKOEFSA-N. The full InChI is InChI=1S/C46H54N2O2S2/c1-45(2,3)37-21-35(43(49)39(23-37)47-25-31-15-11-12-16-32(31)26-47)29-51-41-19-9-7-8-10-20-42(41)52-30-36-22-38(46(4,5)6)24-40(44(36)50)48-27-33-17-13-14-18-34(33)28-48/h11-18,21-28,41-42,49-50H,7-10,19-20,29-30H2,1-6H3/t41-,42-/m0/s1.
What are the key properties of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol?
4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol has a molecular weight of 731.08 g/mol, XLogP of 12.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol is sourced from PubChem (CID 71262712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).