bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium

C34H27BrN2P+ — CID 133064299

IUPACbromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium
SMILESCc1ccc(-c2nc3ccccc3nc2Cc2ccc([P+](Br)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H27BrN2P/c1-25-16-20-27(21-17-25)34-33(36-31-14-8-9-15-32(31)37-34)24-26-18-22-30(23-19-26)38(35,28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-23H,24H2,1H3/q+1
InChIKeyJZOZPBUGWAJUNB-UHFFFAOYSA-N
MW574.48 g/mol
LogP7.80
Rot. Bonds6

About bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium

bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium (PubChem CID 133064299) has the molecular formula C34H27BrN2P+ and a molecular weight of 574.48 g/mol. Its IUPAC name is bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium.

Molecular Properties

Compound Namebromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium
PubChem CID133064299
Molecular FormulaC34H27BrN2P+
Molecular Weight574.48 g/mol
Exact Mass573.11
IUPAC Namebromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium
SMILESCc1ccc(-c2nc3ccccc3nc2Cc2ccc([P+](Br)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H27BrN2P/c1-25-16-20-27(21-17-25)34-33(36-31-14-8-9-15-32(31)37-34)24-26-18-22-30(23-19-26)38(35,28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-23H,24H2,1H3/q+1
InChIKeyJZOZPBUGWAJUNB-UHFFFAOYSA-N
XLogP7.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylphenyl)phenanthridine
CID 10707098
[4-(3-methylquinolin-2-yl)phenyl]methyl-triphenylphosphanium
CID 159901113
3-(4-methylphenyl)quinoxaline-2-carbaldehyde
CID 71559721
9-[(4-methylphenyl)methyl]acridine;hydrochloride
CID 90679776
2-(3,5-dimethylphenyl)-3-(2-methylpropyl)quinoxaline
CID 140872725
5-methyl-4-[(4-methylphenyl)methyl]-2-phenyl-1H-imidazole
CID 19419957
1-benzyl-4-methylbenzene;toluene
CID 144690555
2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanyl-N-phenylacetamide
CID 46357628
3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
CID 161245359
1-[(4-methylphenyl)methyl]-4-phenylisoquinoline
CID 135030635
6,7-dimethyl-2-(2-methylpropyl)-3-phenylquinoxaline
CID 141430614
6-[(2,3-diphenylquinoxalin-6-yl)methyl]-2,3-diphenylquinoxaline
CID 3106562

Frequently Asked Questions

What is the IUPAC name of bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium?
The IUPAC name of bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium (CID 133064299) is bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium.
What is the SMILES notation for bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium?
The canonical SMILES for bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium is Cc1ccc(-c2nc3ccccc3nc2Cc2ccc([P+](Br)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium?
The InChIKey is JZOZPBUGWAJUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN2P/c1-25-16-20-27(21-17-25)34-33(36-31-14-8-9-15-32(31)37-34)24-26-18-22-30(23-19-26)38(35,28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-23H,24H2,1H3/q+1.
What are the key properties of bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium?
bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium has a molecular weight of 574.48 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[4-[[3-(4-methylphenyl)quinoxalin-2-yl]methyl]phenyl]-diphenylphosphanium is sourced from PubChem (CID 133064299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).