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5,5',5''-(((Benzene-1,3,5-triyltris(ethyne-2,1-diyl))tris(benzene-4,1-diyl))tris(ethyne-2,1-diyl))triisophthalic acid

5,5',5''-(((Benzene-1,3,5-triyltris(ethyne-2,1-diyl))tris(benzene-4,1-diyl))tris(ethyne-2,1-diyl))triisophthalic acid

Inquiry

Molecular Formula:

C60H30O12

Molecular Weight:

942.87

CAS Number:

1253587-77-7

Catalog Number:

1253587-77-7

Product Information

Molecular Formula:

C60H30O12

Molecular Weight:

942.87

Synonyms

1,3,5-Tris[(1,3-carboxylic acid-5-(4-(ethynyl)phenyl))ethynyl]benzene; 5,5',5''-[(Benzene-1,3,5-triyl)tris(ethynylene-p-phenyleneethynylene)]trisisophthalic acid

IUPAC Name

5-[2-[4-[2-[3,5-bis[2-[4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylic acid

Canonical SMILES

C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)C#CC4=CC(=CC(=C4)C(=O)O)C(=O)O)C#CC5=CC=C(C=C5)C#CC6=CC(=CC(=C6)C(=O)O)C(=O)O)C#CC7=CC(=CC(=C7)C(=O)O)C(=O)O

InChI

InChI=1S/C60H30O12/c61-55(62)49-28-46(29-50(34-49)56(63)64)22-16-40-7-1-37(2-8-40)13-19-43-25-44(20-14-38-3-9-41(10-4-38)17-23-47-30-51(57(65)66)35-52(31-47)58(67)68)27-45(26-43)21-15-39-5-11-42(12-6-39)18-24-48-32-53(59(69)70)36-54(33-48)60(71)72/h1-12,25-36H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)

InChI Key

CPTUKNBVOPDKEL-UHFFFAOYSA-N

Purity

97%

Computed Properties

XLogP3

11.2

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

942.17372639

Monoisotopic Mass

942.17372639

Topological Polar Surface Area

224

Heavy Atom Count

Formal Charge

Complexity

2130

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
US-11118249-B1	Method for tuning thermal expansion properties in an additive manufacturing feedstock material	2017-09-27
US-2021363619-A1	Method for tuning thermal expansion properties in an additive manufacturing feedstock material	2017-09-27

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

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5,5',5''-(((Benzene-1,3,5-triyltris(ethyne-2,1-diyl))tris(benzene-4,1-diyl))tris(ethyne-2,1-diyl))triisophthalic acid

Product Information

Computed Properties

Patents

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