2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol

C34H48N2O2 — CID 5241988

IUPAC2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=C/C(=N\c2cccc(/N=C3\C=C(C(C)(C)C)C=C(C(C)(C)C)C3O)c2)C(O)C(C(C)(C)C)=C1
InChIInChI=1S/C34H48N2O2/c1-31(2,3)21-16-25(33(7,8)9)29(37)27(18-21)35-23-14-13-15-24(20-23)36-28-19-22(32(4,5)6)17-26(30(28)38)34(10,11)12/h13-20,29-30,37-38H,1-12H3/b35-27+,36-28+
InChIKeyGLSBKHZJDHBUPB-JEVCVBCSSA-N
MW516.77 g/mol
LogP8.47
Rot. Bonds2

About 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol

2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol (PubChem CID 5241988) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol
PubChem CID5241988
Molecular FormulaC34H48N2O2
Molecular Weight516.77 g/mol
Exact Mass516.37
IUPAC Name2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=C/C(=N\c2cccc(/N=C3\C=C(C(C)(C)C)C=C(C(C)(C)C)C3O)c2)C(O)C(C(C)(C)C)=C1
InChIInChI=1S/C34H48N2O2/c1-31(2,3)21-16-25(33(7,8)9)29(37)27(18-21)35-23-14-13-15-24(20-23)36-28-19-22(32(4,5)6)17-26(30(28)38)34(10,11)12/h13-20,29-30,37-38H,1-12H3/b35-27+,36-28+
InChIKeyGLSBKHZJDHBUPB-JEVCVBCSSA-N
XLogP8.47
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol with MolForge

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Related Compounds

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1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene
CID 23107120
(3-tert-butylphenyl)-phenyldiazene
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(3-tert-butylphenyl)-(3-tert-butylphenyl)imino-oxidoazanium
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1-tert-butyl-9H-fluoren-9-ol
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N-(3-methylphenyl)-2-trimethylsilylsulfanylcyclopropan-1-imine
CID 140768181
N-(3-tert-butylphenyl)-2,2-dimethylpropan-1-imine
CID 177288460
1-tert-butyl-3-isocyanatobenzene
CID 22311124
(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate
CID 140989155
alumane;1,3-ditert-butylbenzene
CID 174392215
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
6-ethylidene-2,4-bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-ol
CID 167438268

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol (CID 5241988) is 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol is CC(C)(C)C1=C/C(=N\c2cccc(/N=C3\C=C(C(C)(C)C)C=C(C(C)(C)C)C3O)c2)C(O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol?
The InChIKey is GLSBKHZJDHBUPB-JEVCVBCSSA-N. The full InChI is InChI=1S/C34H48N2O2/c1-31(2,3)21-16-25(33(7,8)9)29(37)27(18-21)35-23-14-13-15-24(20-23)36-28-19-22(32(4,5)6)17-26(30(28)38)34(10,11)12/h13-20,29-30,37-38H,1-12H3/b35-27+,36-28+.
What are the key properties of 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol?
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol has a molecular weight of 516.77 g/mol, XLogP of 8.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 5241988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).