4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

C33H27Br2N2+ — CID 154594161

IUPAC4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[n+]2-c2ccccc2)cc1
InChIInChI=1S/C33H27Br2N2/c1-36(2)30-19-8-24(9-20-30)10-21-32-22-27(25-11-15-28(34)16-12-25)23-33(26-13-17-29(35)18-14-26)37(32)31-6-4-3-5-7-31/h3-23H,1-2H3/q+1
InChIKeyQXSDTMUYOJEWEB-UHFFFAOYSA-N
MW611.40 g/mol
LogP9.06
Rot. Bonds6

About 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 154594161) has the molecular formula C33H27Br2N2+ and a molecular weight of 611.40 g/mol. Its IUPAC name is 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID154594161
Molecular FormulaC33H27Br2N2+
Molecular Weight611.40 g/mol
Exact Mass609.05
IUPAC Name4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[n+]2-c2ccccc2)cc1
InChIInChI=1S/C33H27Br2N2/c1-36(2)30-19-8-24(9-20-30)10-21-32-22-27(25-11-15-28(34)16-12-25)23-33(26-13-17-29(35)18-14-26)37(32)31-6-4-3-5-7-31/h3-23H,1-2H3/q+1
InChIKeyQXSDTMUYOJEWEB-UHFFFAOYSA-N
XLogP9.06
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.40
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 154594174
4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 154594173
[2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol
CID 154594234
1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate
CID 73183879
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 154594200
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide
CID 154594280
2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 154594113
4-[(E)-2-[3-bromo-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 10895598
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(E)-2-[4-[3-tert-butyl-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 20749560
4-N-[4-[2-[6-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 59923921

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 154594161) is 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[n+]2-c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is QXSDTMUYOJEWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Br2N2/c1-36(2)30-19-8-24(9-20-30)10-21-32-22-27(25-11-15-28(34)16-12-25)23-33(26-13-17-29(35)18-14-26)37(32)31-6-4-3-5-7-31/h3-23H,1-2H3/q+1.
What are the key properties of 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 611.40 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 154594161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).