bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol

C118H168O6S6 — CID 159377154

IUPACbis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol
SMILESCC(C)(C)c1cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C3(c4ccccc4)CCCCC3)c2O)c(O)c(C2(c3ccccc3)CCCCC2)c1.Cc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C)c2O)c1O.Cc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C)c2O)c1O
InChIInChI=1S/C54H72O2S2.2C32H48O2S2/c1-51(2,3)43-33-39(49(55)45(35-43)53(29-19-11-20-30-53)41-23-13-9-14-24-41)37-57-47-27-17-7-8-18-28-48(47)58-38-40-34-44(52(4,5)6)36-46(50(40)56)54(31-21-12-22-32-54)42-25-15-10-16-26-42;2*1-21-15-25(31(3,4)5)17-23(29(21)33)19-35-27-13-11-9-10-12-14-28(27)36-20-24-18-26(32(6,7)8)16-22(2)30(24)34/h9-10,13-16,23-26,33-36,47-48,55-56H,7-8,11-12,17-22,27-32,37-38H2,1-6H3;2*15-18,27-28,33-34H,9-14,19-20H2,1-8H3/t47-,48?;2*27-,28?/m000/s1
InChIKeyLKLRJSUGGMCMMN-KEWRRFNSSA-N
MW1875.04 g/mol
LogP34.59
Rot. Bonds22

About bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol

bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol (PubChem CID 159377154) has the molecular formula C118H168O6S6 and a molecular weight of 1875.04 g/mol. Its IUPAC name is bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol.

Molecular Properties

Compound Namebis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol
PubChem CID159377154
Molecular FormulaC118H168O6S6
Molecular Weight1875.04 g/mol
Exact Mass1873.12
IUPAC Namebis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol
SMILESCC(C)(C)c1cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C3(c4ccccc4)CCCCC3)c2O)c(O)c(C2(c3ccccc3)CCCCC2)c1.Cc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C)c2O)c1O.Cc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C)c2O)c1O
InChIInChI=1S/C54H72O2S2.2C32H48O2S2/c1-51(2,3)43-33-39(49(55)45(35-43)53(29-19-11-20-30-53)41-23-13-9-14-24-41)37-57-47-27-17-7-8-18-28-48(47)58-38-40-34-44(52(4,5)6)36-46(50(40)56)54(31-21-12-22-32-54)42-25-15-10-16-26-42;2*1-21-15-25(31(3,4)5)17-23(29(21)33)19-35-27-13-11-9-10-12-14-28(27)36-20-24-18-26(32(6,7)8)16-22(2)30(24)34/h9-10,13-16,23-26,33-36,47-48,55-56H,7-8,11-12,17-22,27-32,37-38H2,1-6H3;2*15-18,27-28,33-34H,9-14,19-20H2,1-8H3/t47-,48?;2*27-,28?/m000/s1
InChIKeyLKLRJSUGGMCMMN-KEWRRFNSSA-N
XLogP34.59
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001875.04
LogP ≤ 534.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol?
The IUPAC name of bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol (CID 159377154) is bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol.
What is the SMILES notation for bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol?
The canonical SMILES for bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol is CC(C)(C)c1cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C3(c4ccccc4)CCCCC3)c2O)c(O)c(C2(c3ccccc3)CCCCC2)c1.Cc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C)c2O)c1O.Cc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C)c2O)c1O.
What is the InChIKey of bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol?
The InChIKey is LKLRJSUGGMCMMN-KEWRRFNSSA-N. The full InChI is InChI=1S/C54H72O2S2.2C32H48O2S2/c1-51(2,3)43-33-39(49(55)45(35-43)53(29-19-11-20-30-53)41-23-13-9-14-24-41)37-57-47-27-17-7-8-18-28-48(47)58-38-40-34-44(52(4,5)6)36-46(50(40)56)54(31-21-12-22-32-54)42-25-15-10-16-26-42;2*1-21-15-25(31(3,4)5)17-23(29(21)33)19-35-27-13-11-9-10-12-14-28(27)36-20-24-18-26(32(6,7)8)16-22(2)30(24)34/h9-10,13-16,23-26,33-36,47-48,55-56H,7-8,11-12,17-22,27-32,37-38H2,1-6H3;2*15-18,27-28,33-34H,9-14,19-20H2,1-8H3/t47-,48?;2*27-,28?/m000/s1.
What are the key properties of bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol?
bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol has a molecular weight of 1875.04 g/mol, XLogP of 34.59, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-methylphenol);4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(1-phenylcyclohexyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(1-phenylcyclohexyl)phenol is sourced from PubChem (CID 159377154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).