4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol

C30H28N6O — CID 135590058

IUPAC4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Nc2ccc3ccccc3n2)c(O)c(/C=N/Nc2ccc3ccccc3n2)c1
InChIInChI=1S/C30H28N6O/c1-30(2,3)24-16-22(18-31-35-27-14-12-20-8-4-6-10-25(20)33-27)29(37)23(17-24)19-32-36-28-15-13-21-9-5-7-11-26(21)34-28/h4-19,37H,1-3H3,(H,33,35)(H,34,36)/b31-18+,32-19+
InChIKeyKKISYFASUYSQQX-QCPYDNSOSA-N
MW488.60 g/mol
LogP6.68
Rot. Bonds6

About 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol

4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol (PubChem CID 135590058) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol
PubChem CID135590058
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Nc2ccc3ccccc3n2)c(O)c(/C=N/Nc2ccc3ccccc3n2)c1
InChIInChI=1S/C30H28N6O/c1-30(2,3)24-16-22(18-31-35-27-14-12-20-8-4-6-10-25(20)33-27)29(37)23(17-24)19-32-36-28-15-13-21-9-5-7-11-26(21)34-28/h4-19,37H,1-3H3,(H,33,35)(H,34,36)/b31-18+,32-19+
InChIKeyKKISYFASUYSQQX-QCPYDNSOSA-N
XLogP6.68
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[(Z)-(quinolin-2-ylhydrazinylidene)methyl]phenol
CID 136690371
4-[(quinolin-2-ylhydrazinylidene)methyl]benzene-1,2,3-triol
CID 3407357
3-[(quinolin-2-ylhydrazinylidene)methyl]benzene-1,2-diol
CID 4840474
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]quinolin-2-amine
CID 29250260
2,6-dibromo-4-[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol;hydrochloride
CID 163327922
4-nitro-2-[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol
CID 135642191
5-(hydroxymethyl)-2-methyl-4-[(E)-(quinolin-2-ylhydrazinylidene)methyl]pyridin-3-ol
CID 135537580
5-(hydroxymethyl)-2-methyl-4-[(quinolin-2-ylhydrazinylidene)methyl]pyridin-3-ol;hydrochloride
CID 171151082
4-[(quinolin-2-ylhydrazinylidene)methyl]benzonitrile
CID 3537773
N-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]quinolin-2-amine
CID 6059144
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]quinolin-2-amine
CID 5213107
N-(1-phenylethylideneamino)quinolin-2-amine
CID 618819

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol (CID 135590058) is 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol is CC(C)(C)c1cc(/C=N/Nc2ccc3ccccc3n2)c(O)c(/C=N/Nc2ccc3ccccc3n2)c1.
What is the InChIKey of 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol?
The InChIKey is KKISYFASUYSQQX-QCPYDNSOSA-N. The full InChI is InChI=1S/C30H28N6O/c1-30(2,3)24-16-22(18-31-35-27-14-12-20-8-4-6-10-25(20)33-27)29(37)23(17-24)19-32-36-28-15-13-21-9-5-7-11-26(21)34-28/h4-19,37H,1-3H3,(H,33,35)(H,34,36)/b31-18+,32-19+.
What are the key properties of 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol?
4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol has a molecular weight of 488.60 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135590058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).