4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid

C66H80N2O5 — CID 136734668

IUPAC4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid
SMILESCC(C)(C)c1cc(/C=N/c2ccc(-c3cc(C(C)(C)C)cc4c3Oc3c(-c5ccc(C(=O)O)cc5)cc(C(C)(C)C)cc3C4(C)C)cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C66H80N2O5/c1-60(2,3)43-27-41(55(69)49(32-43)64(13,14)15)36-67-53-26-25-40(29-54(53)68-37-42-28-44(61(4,5)6)33-50(56(42)70)65(16,17)18)48-31-46(63(10,11)12)35-52-58(48)73-57-47(38-21-23-39(24-22-38)59(71)72)30-45(62(7,8)9)34-51(57)66(52,19)20/h21-37,69-70H,1-20H3,(H,71,72)/b67-36+,68-37+
InChIKeyGBZLFXYWZGPMQK-VTFIAUISSA-N
MW981.37 g/mol
LogP17.85
Rot. Bonds7

About 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid

4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid (PubChem CID 136734668) has the molecular formula C66H80N2O5 and a molecular weight of 981.37 g/mol. Its IUPAC name is 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid
PubChem CID136734668
Molecular FormulaC66H80N2O5
Molecular Weight981.37 g/mol
Exact Mass980.61
IUPAC Name4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid
SMILESCC(C)(C)c1cc(/C=N/c2ccc(-c3cc(C(C)(C)C)cc4c3Oc3c(-c5ccc(C(=O)O)cc5)cc(C(C)(C)C)cc3C4(C)C)cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C66H80N2O5/c1-60(2,3)43-27-41(55(69)49(32-43)64(13,14)15)36-67-53-26-25-40(29-54(53)68-37-42-28-44(61(4,5)6)33-50(56(42)70)65(16,17)18)48-31-46(63(10,11)12)35-52-58(48)73-57-47(38-21-23-39(24-22-38)59(71)72)30-45(62(7,8)9)34-51(57)66(52,19)20/h21-37,69-70H,1-20H3,(H,71,72)/b67-36+,68-37+
InChIKeyGBZLFXYWZGPMQK-VTFIAUISSA-N
XLogP17.85
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.37
LogP ≤ 517.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
CID 139203413
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
CID 102145635
4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid
CID 137213127
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
CID 162278985
CID 162278985
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137037567

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid?
The IUPAC name of 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) is 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid?
The canonical SMILES for 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid is CC(C)(C)c1cc(/C=N/c2ccc(-c3cc(C(C)(C)C)cc4c3Oc3c(-c5ccc(C(=O)O)cc5)cc(C(C)(C)C)cc3C4(C)C)cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid?
The InChIKey is GBZLFXYWZGPMQK-VTFIAUISSA-N. The full InChI is InChI=1S/C66H80N2O5/c1-60(2,3)43-27-41(55(69)49(32-43)64(13,14)15)36-67-53-26-25-40(29-54(53)68-37-42-28-44(61(4,5)6)33-50(56(42)70)65(16,17)18)48-31-46(63(10,11)12)35-52-58(48)73-57-47(38-21-23-39(24-22-38)59(71)72)30-45(62(7,8)9)34-51(57)66(52,19)20/h21-37,69-70H,1-20H3,(H,71,72)/b67-36+,68-37+.
What are the key properties of 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid?
4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid has a molecular weight of 981.37 g/mol, XLogP of 17.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,4-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl]benzoic acid is sourced from PubChem (CID 136734668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).