2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide

C28H27BrNP — CID 22210410

IUPAC2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide
SMILES[Br-].c1ccc([P+](CCN2Cc3ccccc3C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H27NP.BrH/c1-4-14-26(15-5-1)30(27-16-6-2-7-17-27,28-18-8-3-9-19-28)21-20-29-22-24-12-10-11-13-25(24)23-29;/h1-19H,20-23H2;1H/q+1;/p-1
InChIKeyQUNAWFXEKMWPCT-UHFFFAOYSA-M
MW488.41 g/mol
LogP2.00
Rot. Bonds6

About 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide

2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide (PubChem CID 22210410) has the molecular formula C28H27BrNP and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide
PubChem CID22210410
Molecular FormulaC28H27BrNP
Molecular Weight488.41 g/mol
Exact Mass487.11
IUPAC Name2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide
SMILES[Br-].c1ccc([P+](CCN2Cc3ccccc3C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H27NP.BrH/c1-4-14-26(15-5-1)30(27-16-6-2-7-17-27,28-18-8-3-9-19-28)21-20-29-22-24-12-10-11-13-25(24)23-29;/h1-19H,20-23H2;1H/q+1;/p-1
InChIKeyQUNAWFXEKMWPCT-UHFFFAOYSA-M
XLogP2.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Methyl-2-phenylethyl)isoindoline
CID 6618797
2-Benzyl-9-phenyl-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine
CID 10315027
2-Benzyl-9-phenyl-1,3-dihydroindeno[2,1-c]pyridine;hydrobromide
CID 21511016
(+)-N-Benzyl-(3R,4R)-bis(diphenylphosphino)pyrrolidine
CID 10985824
9-Phenyl-2-(2-phenylethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 44458963
2-(1,3-Dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide
CID 90672323
2-Phenethylisoindoline
CID 14026031
2-Benzylisoindoline
CID 1402706
N-methyl-1,1,3,3-tetraphenylisoindoline
CID 59344232
2-[(1-Benzylpiperidin-4-yl)methyl]-1,3-dihydroisoindole
CID 14577479
2-(1-Phenylethyl)-1,3-dihydroisoindole
CID 6618795
Meso-2-benzyl-1,3-dimethyl-1,3-diphenylisoindoline
CID 11794712

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide (CID 22210410) is 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide is [Br-].c1ccc([P+](CCN2Cc3ccccc3C2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide?
The InChIKey is QUNAWFXEKMWPCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27NP.BrH/c1-4-14-26(15-5-1)30(27-16-6-2-7-17-27,28-18-8-3-9-19-28)21-20-29-22-24-12-10-11-13-25(24)23-29;/h1-19H,20-23H2;1H/q+1;/p-1.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide?
2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide has a molecular weight of 488.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium bromide is sourced from PubChem (CID 22210410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).