2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium

C32H32Br2N+ — CID 154594113

IUPAC2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
SMILESCC(C)C[n+]1c(/C=C/c2ccc(C(C)C)cc2)cc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C32H32Br2N/c1-22(2)21-35-31(18-7-24-5-8-25(9-6-24)23(3)4)19-28(26-10-14-29(33)15-11-26)20-32(35)27-12-16-30(34)17-13-27/h5-20,22-23H,21H2,1-4H3/q+1/b18-7+
InChIKeyGQFFRICUBMKSBV-CNHKJKLMSA-N
MW590.42 g/mol
LogP9.78
Rot. Bonds7

About 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium

2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium (PubChem CID 154594113) has the molecular formula C32H32Br2N+ and a molecular weight of 590.42 g/mol. Its IUPAC name is 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
PubChem CID154594113
Molecular FormulaC32H32Br2N+
Molecular Weight590.42 g/mol
Exact Mass588.09
IUPAC Name2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
SMILESCC(C)C[n+]1c(/C=C/c2ccc(C(C)C)cc2)cc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C32H32Br2N/c1-22(2)21-35-31(18-7-24-5-8-25(9-6-24)23(3)4)19-28(26-10-14-29(33)15-11-26)20-32(35)27-12-16-30(34)17-13-27/h5-20,22-23H,21H2,1-4H3/q+1/b18-7+
InChIKeyGQFFRICUBMKSBV-CNHKJKLMSA-N
XLogP9.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.42
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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
4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 154594161
4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide
CID 154594280
1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 129309736
2,7-bis[2-(4-bromophenyl)ethenyl]naphthalene
CID 71410772
O-[(E)-4-(4-propan-2-ylphenyl)but-3-enyl]hydroxylamine
CID 95439106
1-(2-phenylethenyl)-4-propan-2-ylbenzene
CID 53397765
1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate
CID 44888382
[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-propan-2-yl-3,5-bis(4-propan-2-ylphenyl)benzene
CID 91306143
4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]phenol
CID 122603280

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?
The IUPAC name of 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium (CID 154594113) is 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?
The canonical SMILES for 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium is CC(C)C[n+]1c(/C=C/c2ccc(C(C)C)cc2)cc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1.
What is the InChIKey of 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?
The InChIKey is GQFFRICUBMKSBV-CNHKJKLMSA-N. The full InChI is InChI=1S/C32H32Br2N/c1-22(2)21-35-31(18-7-24-5-8-25(9-6-24)23(3)4)19-28(26-10-14-29(33)15-11-26)20-32(35)27-12-16-30(34)17-13-27/h5-20,22-23H,21H2,1-4H3/q+1/b18-7+.
What are the key properties of 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?
2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium has a molecular weight of 590.42 g/mol, XLogP of 9.78, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 154594113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).