4,4',4'',4'''-(Pyrene-1,3,6,8-tetrayl)tetrabenzoic acid

C₄₄H₂₆O₈CAS 933047-52-0682.68 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₄₄H₂₆O₈
Molar mass: 682.68 g/mol
Exact mass: 682.1628 Da
logP: 10.04Crippen estimate
Polar surface area: 149.2 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 8

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

933047-52-0

SMILES

C1=CC(=CC=C1C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C(=O)O

InChIKey

HVCDAMXLLUJLQZ-UHFFFAOYSA-N

InChI

InChI=1S/C44H26O8/c45-41(46)27-9-1-23(2-10-27)35-21-36(24-3-11-28(12-4-24)42(47)48)32-19-20-34-38(26-7-15-30(16-8-26)44(51)52)22-37(25-5-13-29(14-6-25)43(49)50)33-18-17-31(35)39(32)40(33)34/h1-22H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)

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Names and synonyms

1 names

4,4',4'',4'''-(1,9-Dihydropyrene-1,3,6,8-tetrayl)tetrabenzoic acid

Work with 4,4',4'',4'''-(Pyrene-1,3,6,8-tetrayl)tetrabenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2,4,5-Tetrakis(4-carboxyphenyl)benzene1078153-58-875 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-461 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-261 % similar [1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-260 % similar 1,3,5-Tris(4-carboxyphenyl)benzene50446-44-160 % similar 4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid911818-75-260 % similar Terephthalic acid100-21-056 % similar 2'-Chloro-biphenyl-4-carboxylic acid3808-93-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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