4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid

C88H102N2O8 — CID 136783393

IUPAC4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3cc(/C=N\[C@@H]4CCCC[C@H]4/N=C/c4cc(-c5cc(C(C)(C)C)cc6c5Oc5c(-c7ccc(C(=O)O)cc7)cc(C(C)(C)C)cc5C6(C)C)cc(C(C)(C)C)c4O)c(O)c(C(C)(C)C)c3)c1O2
InChIInChI=1S/C88H102N2O8/c1-81(2,3)57-39-61(49-27-31-51(32-28-49)79(93)94)75-67(43-57)87(19,20)69-45-59(83(7,8)9)41-63(77(69)97-75)53-35-55(73(91)65(37-53)85(13,14)15)47-89-71-25-23-24-26-72(71)90-48-56-36-54(38-66(74(56)92)86(16,17)18)64-42-60(84(10,11)12)46-70-78(64)98-76-62(50-29-33-52(34-30-50)80(95)96)40-58(82(4,5)6)44-68(76)88(70,21)22/h27-48,71-72,91-92H,23-26H2,1-22H3,(H,93,94)(H,95,96)/b89-47-,90-48+/t71-,72-/m1/s1
InChIKeyWGAASPQDJAUWJH-JMPBNQOBSA-N
MW1315.79 g/mol
LogP22.66
Rot. Bonds10

About 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid

4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid (PubChem CID 136783393) has the molecular formula C88H102N2O8 and a molecular weight of 1315.79 g/mol. Its IUPAC name is 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid
PubChem CID136783393
Molecular FormulaC88H102N2O8
Molecular Weight1315.79 g/mol
Exact Mass1314.76
IUPAC Name4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3cc(/C=N\[C@@H]4CCCC[C@H]4/N=C/c4cc(-c5cc(C(C)(C)C)cc6c5Oc5c(-c7ccc(C(=O)O)cc7)cc(C(C)(C)C)cc5C6(C)C)cc(C(C)(C)C)c4O)c(O)c(C(C)(C)C)c3)c1O2
InChIInChI=1S/C88H102N2O8/c1-81(2,3)57-39-61(49-27-31-51(32-28-49)79(93)94)75-67(43-57)87(19,20)69-45-59(83(7,8)9)41-63(77(69)97-75)53-35-55(73(91)65(37-53)85(13,14)15)47-89-71-25-23-24-26-72(71)90-48-56-36-54(38-66(74(56)92)86(16,17)18)64-42-60(84(10,11)12)46-70-78(64)98-76-62(50-29-33-52(34-30-50)80(95)96)40-58(82(4,5)6)44-68(76)88(70,21)22/h27-48,71-72,91-92H,23-26H2,1-22H3,(H,93,94)(H,95,96)/b89-47-,90-48+/t71-,72-/m1/s1
InChIKeyWGAASPQDJAUWJH-JMPBNQOBSA-N
XLogP22.66
TPSA158.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.79
LogP ≤ 522.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid with MolForge

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Related Compounds

4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid
CID 136734668
cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate
CID 173167408
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
cobalt(2+);2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol;diacetate
CID 159447918
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol
CID 137069260
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
CID 177446398
2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol
CID 136817130

Frequently Asked Questions

What is the IUPAC name of 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid?
The IUPAC name of 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid (CID 136783393) is 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid.
What is the SMILES notation for 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid?
The canonical SMILES for 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid is CC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3cc(/C=N\[C@@H]4CCCC[C@H]4/N=C/c4cc(-c5cc(C(C)(C)C)cc6c5Oc5c(-c7ccc(C(=O)O)cc7)cc(C(C)(C)C)cc5C6(C)C)cc(C(C)(C)C)c4O)c(O)c(C(C)(C)C)c3)c1O2.
What is the InChIKey of 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid?
The InChIKey is WGAASPQDJAUWJH-JMPBNQOBSA-N. The full InChI is InChI=1S/C88H102N2O8/c1-81(2,3)57-39-61(49-27-31-51(32-28-49)79(93)94)75-67(43-57)87(19,20)69-45-59(83(7,8)9)41-63(77(69)97-75)53-35-55(73(91)65(37-53)85(13,14)15)47-89-71-25-23-24-26-72(71)90-48-56-36-54(38-66(74(56)92)86(16,17)18)64-42-60(84(10,11)12)46-70-78(64)98-76-62(50-29-33-52(34-30-50)80(95)96)40-58(82(4,5)6)44-68(76)88(70,21)22/h27-48,71-72,91-92H,23-26H2,1-22H3,(H,93,94)(H,95,96)/b89-47-,90-48+/t71-,72-/m1/s1.
What are the key properties of 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid?
4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid has a molecular weight of 1315.79 g/mol, XLogP of 22.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid is sourced from PubChem (CID 136783393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).