benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)

C56H64N4O4 — CID 139071462

IUPACbenzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)
SMILESCc1cccc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cccc(C)c2O)c1O.Cc1cccc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cccc(C)c2O)c1O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C22H26N2O2.2C6H6/c2*1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26;2*1-2-4-6-5-3-1/h2*5-10,13-14,19-20,25-26H,3-4,11-12H2,1-2H3;2*1-6H/b2*23-13+,24-14+;;/t2*19-,20-;;/m00../s1
InChIKeyJKQUXUKIJMZRIJ-VCBWHYONSA-N
MW857.15 g/mol
LogP12.50
Rot. Bonds8

About benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)

benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol) (PubChem CID 139071462) has the molecular formula C56H64N4O4 and a molecular weight of 857.15 g/mol. Its IUPAC name is benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol).

Molecular Properties

Compound Namebenzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)
PubChem CID139071462
Molecular FormulaC56H64N4O4
Molecular Weight857.15 g/mol
Exact Mass856.49
IUPAC Namebenzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)
SMILESCc1cccc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cccc(C)c2O)c1O.Cc1cccc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cccc(C)c2O)c1O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C22H26N2O2.2C6H6/c2*1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26;2*1-2-4-6-5-3-1/h2*5-10,13-14,19-20,25-26H,3-4,11-12H2,1-2H3;2*1-6H/b2*23-13+,24-14+;;/t2*19-,20-;;/m00../s1
InChIKeyJKQUXUKIJMZRIJ-VCBWHYONSA-N
XLogP12.50
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.15
LogP ≤ 512.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Phenol, 2,2'-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis-
CID 115824
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 136882207
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;manganese;hydrochloride
CID 176450531
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 2733339
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135407637
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 135415899
N,N'-Bis(2-hydroxy-alpha-phenylbenzylidene)ethylenediamine
CID 614122
(1R,2R)-(-)-[1,2-Cyclohexanediamino-N,N'-bis(3,5-di-t-butylsalicylidene)]chromium(III) chloride
CID 135572260
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135572263
(S,S)-(N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine)manganese(III) chloride
CID 135742506
2-[[(1R,2S)-1,2-bis(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
CID 135442714
Phenol, 2,2'-[[2,2-bis[[[(2-hydroxyphenyl)methylene]amino]methyl]-1,3-propanediyl]bis(nitrilomethylidyne)]bis-
CID 102385

Frequently Asked Questions

What is the IUPAC name of benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)?
The IUPAC name of benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol) (CID 139071462) is benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol).
What is the SMILES notation for benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)?
The canonical SMILES for benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol) is Cc1cccc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cccc(C)c2O)c1O.Cc1cccc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cccc(C)c2O)c1O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)?
The InChIKey is JKQUXUKIJMZRIJ-VCBWHYONSA-N. The full InChI is InChI=1S/2C22H26N2O2.2C6H6/c2*1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26;2*1-2-4-6-5-3-1/h2*5-10,13-14,19-20,25-26H,3-4,11-12H2,1-2H3;2*1-6H/b2*23-13+,24-14+;;/t2*19-,20-;;/m00../s1.
What are the key properties of benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol)?
benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol) has a molecular weight of 857.15 g/mol, XLogP of 12.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(2-[[(1S,2S)-2-[(2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol) is sourced from PubChem (CID 139071462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).