2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol

C62H108N4O2 — CID 136690008

IUPAC2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol
SMILESCCCCCCCCN(CCCCCCCC)Cc1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(CN(CCCCCCCC)CCCCCCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C62H108N4O2/c1-11-15-19-23-27-33-39-65(40-34-28-24-20-16-12-2)49-51-43-53(59(67)55(45-51)61(5,6)7)47-63-57-37-31-32-38-58(57)64-48-54-44-52(46-56(60(54)68)62(8,9)10)50-66(41-35-29-25-21-17-13-3)42-36-30-26-22-18-14-4/h43-48,57-58,67-68H,11-42,49-50H2,1-10H3/b63-47+,64-48+/t57-,58-/m0/s1
InChIKeyKLUAZOIRIZBNNZ-WBIOWTLVSA-N
MW941.57 g/mol
LogP17.59
Rot. Bonds36

About 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol

2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol (PubChem CID 136690008) has the molecular formula C62H108N4O2 and a molecular weight of 941.57 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol
PubChem CID136690008
Molecular FormulaC62H108N4O2
Molecular Weight941.57 g/mol
Exact Mass940.85
IUPAC Name2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol
SMILESCCCCCCCCN(CCCCCCCC)Cc1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(CN(CCCCCCCC)CCCCCCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C62H108N4O2/c1-11-15-19-23-27-33-39-65(40-34-28-24-20-16-12-2)49-51-43-53(59(67)55(45-51)61(5,6)7)47-63-57-37-31-32-38-58(57)64-48-54-44-52(46-56(60(54)68)62(8,9)10)50-66(41-35-29-25-21-17-13-3)42-36-30-26-22-18-14-4/h43-48,57-58,67-68H,11-42,49-50H2,1-10H3/b63-47+,64-48+/t57-,58-/m0/s1
InChIKeyKLUAZOIRIZBNNZ-WBIOWTLVSA-N
XLogP17.59
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.57
LogP ≤ 517.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol (CID 136690008) is 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol is CCCCCCCCN(CCCCCCCC)Cc1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(CN(CCCCCCCC)CCCCCCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol?
The InChIKey is KLUAZOIRIZBNNZ-WBIOWTLVSA-N. The full InChI is InChI=1S/C62H108N4O2/c1-11-15-19-23-27-33-39-65(40-34-28-24-20-16-12-2)49-51-43-53(59(67)55(45-51)61(5,6)7)47-63-57-37-31-32-38-58(57)64-48-54-44-52(46-56(60(54)68)62(8,9)10)50-66(41-35-29-25-21-17-13-3)42-36-30-26-22-18-14-4/h43-48,57-58,67-68H,11-42,49-50H2,1-10H3/b63-47+,64-48+/t57-,58-/m0/s1.
What are the key properties of 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol?
2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol has a molecular weight of 941.57 g/mol, XLogP of 17.59, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol is sourced from PubChem (CID 136690008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).