Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 54757-44-7, [(2e,4e)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium;bromide, Schembl10924316, [5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium,bromide, 5-(4-methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienyl)triphenylphosphonium bromide, ((2e,4e)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dien-1-yl)triphenylphosphonium bromide
Molecular Formula
C34H36BrOP
Molecular Weight
571.5  g/mol
InChI Key
HVRPZJVZGIMWFA-IUYYLYFZSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2E,4E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium;bromide
2.1.2 InChI
InChI=1S/C34H36OP.BrH/c1-26(21-22-33-27(2)25-34(35-5)29(4)28(33)3)23-24-36(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32;/h6-23,25H,24H2,1-5H3;1H/q+1;/p-1/b22-21+,26-23+;
2.1.3 InChI Key
HVRPZJVZGIMWFA-IUYYLYFZSA-M
2.1.4 Canonical SMILES
CC1=CC(=C(C(=C1C=CC(=CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C)C)C)OC.[Br-]
2.1.5 Isomeric SMILES
CC1=CC(=C(C(=C1/C=C/C(=C/C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C)C)C)OC.[Br-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 54757-44-7

2. [(2e,4e)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium;bromide

3. Schembl10924316

4. [5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium,bromide

5. 5-(4-methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienyl)triphenylphosphonium Bromide

6. ((2e,4e)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dien-1-yl)triphenylphosphonium Bromide

7. (5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dien-1-yl)triphenylphosphoniumbromide

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 571.5 g/mol
Molecular Formula C34H36BrOP
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass570.16872 g/mol
Monoisotopic Mass570.16872 g/mol
Topological Polar Surface Area9.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity661
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2