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

C40H36Br4N2O3 — CID 139060435

IUPACbis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate
SMILESO.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Br)cc2)c1.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Br)cc2)c1.[Br-].[Br-]
InChIInChI=1S/2C20H16BrNO.2BrH.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+;;;
InChIKeyDFBJWYQTEFADDB-PMUSNMMLSA-N
MW912.36 g/mol
LogP2.51
Rot. Bonds8

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

bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate (PubChem CID 139060435) has the molecular formula C40H36Br4N2O3 and a molecular weight of 912.36 g/mol. Its IUPAC name is bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate.

Molecular Properties

Compound Namebis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate
PubChem CID139060435
Molecular FormulaC40H36Br4N2O3
Molecular Weight912.36 g/mol
Exact Mass907.95
IUPAC Namebis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate
SMILESO.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Br)cc2)c1.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Br)cc2)c1.[Br-].[Br-]
InChIInChI=1S/2C20H16BrNO.2BrH.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+;;;
InChIKeyDFBJWYQTEFADDB-PMUSNMMLSA-N
XLogP2.51
TPSA79.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500912.36
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate?
The IUPAC name of bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate (CID 139060435) is bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate.
What is the SMILES notation for bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate?
The canonical SMILES for bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate is O.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Br)cc2)c1.Oc1cccc(/C=C/c2cc[n+](Cc3ccccc3Br)cc2)c1.[Br-].[Br-].
What is the InChIKey of bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate?
The InChIKey is DFBJWYQTEFADDB-PMUSNMMLSA-N. The full InChI is InChI=1S/2C20H16BrNO.2BrH.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-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate?
bis(3-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate has a molecular weight of 912.36 g/mol, XLogP of 2.51, 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-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol);dibromide;hydrate is sourced from PubChem (CID 139060435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).