4,4',4'',4'''-(1,3,6,8-Pyrenetetrayl)tetrakis-, 1,1',1'',1'''-benzoic Acid Tetramethyl Ester - CAS 933047-49-5

Catalog:	BB057962
Product Name:	4,4',4'',4'''-(1,3,6,8-Pyrenetetrayl)tetrakis-, 1,1',1'',1'''-benzoic Acid Tetramethyl Ester
CAS:	933047-49-5
Synonyms:	Tetramethyl 4,4',4'',4'''-(pyrene-1,3,6,8-tetrayl)tetrabenzoate; methyl 4-[3,6,8-tris(4-methoxycarbonylphenyl)pyren-1-yl]benzoate; 1,3,6,8-tetrakis(4-(methoxycarbonyl)phenyl)pyrene; 4,4',4'',4'''-(1,3,6,8-Pyrenetetrayl)tetrakis-, 1,1',1'',1'''-benzoic Acid Tetramethyl Ester

Technical Data

IUPAC Name:	methyl 4-[3,6,8-tris(4-methoxycarbonylphenyl)pyren-1-yl]benzoate
Description:	4,4',4'',4'''-(1,3,6,8-Pyrenetetrayl)tetrakis-, 1,1',1'',1'''-benzoic acid Tetramethyl Ester is an intermediate in the synthesis of 1,3,6,8-Tetra(4'-carboxyphenyl)pyrene (T291215) which is used in the synthesis of metal organic frameworks such as NU-1000.
Molecular Weight:	738.78
Molecular Formula:	C48H34O8
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C6=CC=C(C=C6)C(=O)OC)C7=CC=C(C=C7)C(=O)OC)C8=CC=C(C=C8)C(=O)OC
InChI:	InChI=1S/C48H34O8/c1-53-45(49)31-13-5-27(6-14-31)39-25-40(28-7-15-32(16-8-28)46(50)54-2)36-23-24-38-42(30-11-19-34(20-12-30)48(52)56-4)26-41(37-22-21-35(39)43(36)44(37)38)29-9-17-33(18-10-29)47(51)55-3/h5-26H,1-4H3
InChI Key:	KOSQJXUTAMHQII-UHFFFAOYSA-N
Solubility:	Chloroform
Appearance:	Light Yellow Solid
References:	Kim, I., et al. Chem. Mater., 27, 4772 (2015); Kung, C., et al. ACS Appl. Mater. Interfaces (2015).

Complexity:	1170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	738.22536804
Formal Charge:	0
Heavy Atom Count:	56
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	738.22536804
Rotatable Bond Count:	12
Topological Polar Surface Area:	105Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	10.9