2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide

C46H36Br5OP — CID 159529643

IUPAC2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide
SMILESBrc1ccc(/C=C/c2ccccc2Br)cc1.Brc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=Cc1ccccc1Br.[Br-]
InChIInChI=1S/C25H21BrP.C14H10Br2.C7H5BrO.BrH/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16;8-7-4-2-1-3-6(7)5-9;/h1-19H,20H2;1-10H;1-5H;1H/q+1;;;/p-1/b;8-5+;;
InChIKeyQJXMDRJOTQXHKI-LDBOTJCLSA-M
MW1035.29 g/mol
LogP10.59
Rot. Bonds8

About 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide

2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide (PubChem CID 159529643) has the molecular formula C46H36Br5OP and a molecular weight of 1035.29 g/mol. Its IUPAC name is 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide.

Molecular Properties

Compound Name2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide
PubChem CID159529643
Molecular FormulaC46H36Br5OP
Molecular Weight1035.29 g/mol
Exact Mass1029.84
IUPAC Name2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide
SMILESBrc1ccc(/C=C/c2ccccc2Br)cc1.Brc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=Cc1ccccc1Br.[Br-]
InChIInChI=1S/C25H21BrP.C14H10Br2.C7H5BrO.BrH/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16;8-7-4-2-1-3-6(7)5-9;/h1-19H,20H2;1-10H;1-5H;1H/q+1;;;/p-1/b;8-5+;;
InChIKeyQJXMDRJOTQXHKI-LDBOTJCLSA-M
XLogP10.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.29
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide?
The IUPAC name of 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide (CID 159529643) is 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide.
What is the SMILES notation for 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide?
The canonical SMILES for 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide is Brc1ccc(/C=C/c2ccccc2Br)cc1.Brc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=Cc1ccccc1Br.[Br-].
What is the InChIKey of 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide?
The InChIKey is QJXMDRJOTQXHKI-LDBOTJCLSA-M. The full InChI is InChI=1S/C25H21BrP.C14H10Br2.C7H5BrO.BrH/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16;8-7-4-2-1-3-6(7)5-9;/h1-19H,20H2;1-10H;1-5H;1H/q+1;;;/p-1/b;8-5+;;.
What are the key properties of 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide?
2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide has a molecular weight of 1035.29 g/mol, XLogP of 10.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzaldehyde;1-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]benzene;(4-bromophenyl)methyl-triphenylphosphanium;bromide is sourced from PubChem (CID 159529643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).