CAS 54757-44-7

1 2D Structure

CAS 54757-44-7

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 Formula	C₃₄H₃₆BrOP
Molecular Weight	571.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	570.16872 g/mol
Monoisotopic Mass	570.16872 g/mol
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	661
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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