benzene;bis(2-(benzimidazol-1-ylmethyl)phenol)

C34H30N4O2 — CID 139086299

IUPACbenzene;bis(2-(benzimidazol-1-ylmethyl)phenol)
SMILESOc1ccccc1Cn1cnc2ccccc21.Oc1ccccc1Cn1cnc2ccccc21.c1ccccc1
InChIInChI=1S/2C14H12N2O.C6H6/c2*17-14-8-4-1-5-11(14)9-16-10-15-12-6-2-3-7-13(12)16;1-2-4-6-5-3-1/h2*1-8,10,17H,9H2;1-6H
InChIKeyXYXZYAOAGLZOGP-UHFFFAOYSA-N
MW526.64 g/mol
LogP7.27
Rot. Bonds4

About benzene;bis(2-(benzimidazol-1-ylmethyl)phenol)

benzene;bis(2-(benzimidazol-1-ylmethyl)phenol) (PubChem CID 139086299) has the molecular formula C34H30N4O2 and a molecular weight of 526.64 g/mol. Its IUPAC name is benzene;bis(2-(benzimidazol-1-ylmethyl)phenol).

Molecular Properties

Compound Namebenzene;bis(2-(benzimidazol-1-ylmethyl)phenol)
PubChem CID139086299
Molecular FormulaC34H30N4O2
Molecular Weight526.64 g/mol
Exact Mass526.24
IUPAC Namebenzene;bis(2-(benzimidazol-1-ylmethyl)phenol)
SMILESOc1ccccc1Cn1cnc2ccccc21.Oc1ccccc1Cn1cnc2ccccc21.c1ccccc1
InChIInChI=1S/2C14H12N2O.C6H6/c2*17-14-8-4-1-5-11(14)9-16-10-15-12-6-2-3-7-13(12)16;1-2-4-6-5-3-1/h2*1-8,10,17H,9H2;1-6H
InChIKeyXYXZYAOAGLZOGP-UHFFFAOYSA-N
XLogP7.27
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
4-Methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 930436
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
Phenol, 4-((2-(4-hydroxyphenyl)-1H-benzimidazol-1-yl)methyl)-
CID 373076
2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797
2-[[(1-Methylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 889915
2-{[(1-isopropyl-1H-benzimidazol-5-yl)amino]methyl}phenol
CID 6621322
1-[(4-Hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 11259244
2-[[(1-Propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 709553
3-[1-(3-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 888730
4-(2-Butyl-benzoimidazol-1-ylmethyl)-phenol
CID 15288898

Frequently Asked Questions

What is the IUPAC name of benzene;bis(2-(benzimidazol-1-ylmethyl)phenol)?
The IUPAC name of benzene;bis(2-(benzimidazol-1-ylmethyl)phenol) (CID 139086299) is benzene;bis(2-(benzimidazol-1-ylmethyl)phenol).
What is the SMILES notation for benzene;bis(2-(benzimidazol-1-ylmethyl)phenol)?
The canonical SMILES for benzene;bis(2-(benzimidazol-1-ylmethyl)phenol) is Oc1ccccc1Cn1cnc2ccccc21.Oc1ccccc1Cn1cnc2ccccc21.c1ccccc1.
What is the InChIKey of benzene;bis(2-(benzimidazol-1-ylmethyl)phenol)?
The InChIKey is XYXZYAOAGLZOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O.C6H6/c2*17-14-8-4-1-5-11(14)9-16-10-15-12-6-2-3-7-13(12)16;1-2-4-6-5-3-1/h2*1-8,10,17H,9H2;1-6H.
What are the key properties of benzene;bis(2-(benzimidazol-1-ylmethyl)phenol)?
benzene;bis(2-(benzimidazol-1-ylmethyl)phenol) has a molecular weight of 526.64 g/mol, XLogP of 7.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(2-(benzimidazol-1-ylmethyl)phenol) is sourced from PubChem (CID 139086299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).