bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate

C40H36Cl4N2O3 — CID 139060434

IUPACbis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate
SMILESO.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Cl)cc2)c1.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Cl)cc2)c1.[Cl-].[Cl-]
InChIInChI=1S/2C20H16ClNO.2ClH.H2O/c2*21-20-7-2-1-5-18(20)15-22-12-10-16(11-13-22)8-9-17-4-3-6-19(23)14-17;;;/h2*1-14H,15H2;2*1H;1H2/b2*9-8+;;;
InChIKeyLZHPXKNPJIEXRL-PMUSNMMLSA-N
MW734.55 g/mol
LogP2.29
Rot. Bonds8

About bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate

bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate (PubChem CID 139060434) has the molecular formula C40H36Cl4N2O3 and a molecular weight of 734.55 g/mol. Its IUPAC name is bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate.

Molecular Properties

Compound Namebis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate
PubChem CID139060434
Molecular FormulaC40H36Cl4N2O3
Molecular Weight734.55 g/mol
Exact Mass732.15
IUPAC Namebis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate
SMILESO.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Cl)cc2)c1.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Cl)cc2)c1.[Cl-].[Cl-]
InChIInChI=1S/2C20H16ClNO.2ClH.H2O/c2*21-20-7-2-1-5-18(20)15-22-12-10-16(11-13-22)8-9-17-4-3-6-19(23)14-17;;;/h2*1-14H,15H2;2*1H;1H2/b2*9-8+;;;
InChIKeyLZHPXKNPJIEXRL-PMUSNMMLSA-N
XLogP2.29
TPSA79.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-Chlorophenyl)-6-pyridin-2-yl-4-pyridinyl]phenol
CID 60143939
3-[2-(4-Chlorophenyl)-6-pyridin-4-yl-4-pyridinyl]phenol
CID 60144097
4-[(E)-2-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride
CID 10498582
1-(2-Chlorobenzyl)-4-[(e)-2-(4-hydroxyphenyl)ethenyl]pyridinium chloride
CID 10642115
4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride
CID 10832214
3-[2-(2-Chlorophenyl)-6-pyridin-2-yl-4-pyridinyl]phenol
CID 60143604
3-[2-(2-Chlorophenyl)-6-pyridin-3-yl-4-pyridinyl]phenol
CID 60143605
3-[2-(2-Chlorophenyl)-6-pyridin-4-yl-4-pyridinyl]phenol
CID 60143769
3-[2-(3-Chlorophenyl)-6-pyridin-2-yl-4-pyridinyl]phenol
CID 60143774
3-[2-(3-Chlorophenyl)-6-pyridin-3-yl-4-pyridinyl]phenol
CID 60143775
3-[2-(3-Chlorophenyl)-6-pyridin-4-yl-4-pyridinyl]phenol
CID 60143933
3-[2-(4-Chlorophenyl)-6-pyridin-3-yl-4-pyridinyl]phenol
CID 60144096

Frequently Asked Questions

What is the IUPAC name of bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate?
The IUPAC name of bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate (CID 139060434) is bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate.
What is the SMILES notation for bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate?
The canonical SMILES for bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate is O.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Cl)cc2)c1.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Cl)cc2)c1.[Cl-].[Cl-].
What is the InChIKey of bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate?
The InChIKey is LZHPXKNPJIEXRL-PMUSNMMLSA-N. The full InChI is InChI=1S/2C20H16ClNO.2ClH.H2O/c2*21-20-7-2-1-5-18(20)15-22-12-10-16(11-13-22)8-9-17-4-3-6-19(23)14-17;;;/h2*1-14H,15H2;2*1H;1H2/b2*9-8+;;;.
What are the key properties of bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate?
bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate has a molecular weight of 734.55 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(E)-2-[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dichloride;hydrate is sourced from PubChem (CID 139060434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).