bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))

C76H102Co2O8 — CID 134850613

IUPACbis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))
SMILESCC(C)(C)c1cc(/C=[C-]/[C@@H]2CCCC[C@H]2/[C-]=C/c2cc(OC(=O)CCCCCCC(=O)Oc3cc(/C=[C-]/[C@@H]4CCCC[C@H]4/[C-]=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c(O)c(C(C)(C)C)c3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Co+2].[Co+2]
InChIInChI=1S/C76H102O8.2Co/c1-71(2,3)57-41-53(67(79)61(45-57)73(7,8)9)37-33-49-27-23-25-29-51(49)35-39-55-43-59(47-63(69(55)81)75(13,14)15)83-65(77)31-21-19-20-22-32-66(78)84-60-44-56(70(82)64(48-60)76(16,17)18)40-36-52-30-26-24-28-50(52)34-38-54-42-58(72(4,5)6)46-62(68(54)80)74(10,11)12;;/h37-52,79-82H,19-32H2,1-18H3;;/q-4;2*+2/t49-,50-,51-,52-;;/m0../s1
InChIKeySVSWWXWQMZJUKY-HQOCTRBUSA-N
MW1261.51 g/mol
LogP19.42
Rot. Bonds17

About bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))

bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+)) (PubChem CID 134850613) has the molecular formula C76H102Co2O8 and a molecular weight of 1261.51 g/mol. Its IUPAC name is bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+)).

Molecular Properties

Compound Namebis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))
PubChem CID134850613
Molecular FormulaC76H102Co2O8
Molecular Weight1261.51 g/mol
Exact Mass1260.62
IUPAC Namebis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))
SMILESCC(C)(C)c1cc(/C=[C-]/[C@@H]2CCCC[C@H]2/[C-]=C/c2cc(OC(=O)CCCCCCC(=O)Oc3cc(/C=[C-]/[C@@H]4CCCC[C@H]4/[C-]=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c(O)c(C(C)(C)C)c3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Co+2].[Co+2]
InChIInChI=1S/C76H102O8.2Co/c1-71(2,3)57-41-53(67(79)61(45-57)73(7,8)9)37-33-49-27-23-25-29-51(49)35-39-55-43-59(47-63(69(55)81)75(13,14)15)83-65(77)31-21-19-20-22-32-66(78)84-60-44-56(70(82)64(48-60)76(16,17)18)40-36-52-30-26-24-28-50(52)34-38-54-42-58(72(4,5)6)46-62(68(54)80)74(10,11)12;;/h37-52,79-82H,19-32H2,1-18H3;;/q-4;2*+2/t49-,50-,51-,52-;;/m0../s1
InChIKeySVSWWXWQMZJUKY-HQOCTRBUSA-N
XLogP19.42
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.51
LogP ≤ 519.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+)) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))?
The IUPAC name of bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+)) (CID 134850613) is bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+)).
What is the SMILES notation for bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))?
The canonical SMILES for bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+)) is CC(C)(C)c1cc(/C=[C-]/[C@@H]2CCCC[C@H]2/[C-]=C/c2cc(OC(=O)CCCCCCC(=O)Oc3cc(/C=[C-]/[C@@H]4CCCC[C@H]4/[C-]=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c(O)c(C(C)(C)C)c3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Co+2].[Co+2].
What is the InChIKey of bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))?
The InChIKey is SVSWWXWQMZJUKY-HQOCTRBUSA-N. The full InChI is InChI=1S/C76H102O8.2Co/c1-71(2,3)57-41-53(67(79)61(45-57)73(7,8)9)37-33-49-27-23-25-29-51(49)35-39-55-43-59(47-63(69(55)81)75(13,14)15)83-65(77)31-21-19-20-22-32-66(78)84-60-44-56(70(82)64(48-60)76(16,17)18)40-36-52-30-26-24-28-50(52)34-38-54-42-58(72(4,5)6)46-62(68(54)80)74(10,11)12;;/h37-52,79-82H,19-32H2,1-18H3;;/q-4;2*+2/t49-,50-,51-,52-;;/m0../s1.
What are the key properties of bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+))?
bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+)) has a molecular weight of 1261.51 g/mol, XLogP of 19.42, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-tert-butyl-5-[2-[(1S,2S)-2-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]-4-hydroxyphenyl] octanedioate;bis(cobalt(2+)) is sourced from PubChem (CID 134850613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).