2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol

C28H26N4O — CID 136672980

IUPAC2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(/C=N/c2cccc3ccc(-c4nc5ccccc5[nH]4)nc23)c1O
InChIInChI=1S/C28H26N4O/c1-17-14-20(28(2,3)4)15-19(26(17)33)16-29-23-11-7-8-18-12-13-24(30-25(18)23)27-31-21-9-5-6-10-22(21)32-27/h5-16,33H,1-4H3,(H,31,32)/b29-16+
InChIKeyCGRXSMWDPWOAQJ-MUFRIFMGSA-N
MW434.54 g/mol
LogP6.84
Rot. Bonds3

About 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol

2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol (PubChem CID 136672980) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol
PubChem CID136672980
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(/C=N/c2cccc3ccc(-c4nc5ccccc5[nH]4)nc23)c1O
InChIInChI=1S/C28H26N4O/c1-17-14-20(28(2,3)4)15-19(26(17)33)16-29-23-11-7-8-18-12-13-24(30-25(18)23)27-31-21-9-5-6-10-22(21)32-27/h5-16,33H,1-4H3,(H,31,32)/b29-16+
InChIKeyCGRXSMWDPWOAQJ-MUFRIFMGSA-N
XLogP6.84
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2-(1H-benzimidazol-2-yl)benzo[b][1,10]phenanthroline
CID 175723267
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2-(1H-benzimidazol-2-yl)quinoline
CID 646533
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
4-tert-butyl-2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-methylphenol
CID 160938473
2-[[8-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-dimethylphenol
CID 137032211
2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-bromophenol
CID 5140596
2,4-ditert-butyl-6-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]iminomethyl]phenol
CID 137083100
sodium 2-[2-(1H-benzimidazol-2-yl)quinolin-8-yl]oxyacetate
CID 102431809
2-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole
CID 135804529

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol (CID 136672980) is 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol is Cc1cc(C(C)(C)C)cc(/C=N/c2cccc3ccc(-c4nc5ccccc5[nH]4)nc23)c1O.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol?
The InChIKey is CGRXSMWDPWOAQJ-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H26N4O/c1-17-14-20(28(2,3)4)15-19(26(17)33)16-29-23-11-7-8-18-12-13-24(30-25(18)23)27-31-21-9-5-6-10-22(21)32-27/h5-16,33H,1-4H3,(H,31,32)/b29-16+.
What are the key properties of 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol?
2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol has a molecular weight of 434.54 g/mol, XLogP of 6.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-yl)quinolin-8-yl]iminomethyl]-4-tert-butyl-6-methylphenol is sourced from PubChem (CID 136672980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).