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4-(2-{3,5-bis[2-(4-carboxyphenyl)ethynyl]phenyl}ethynyl)benzoic acid

4-(2-{3,5-bis[2-(4-carboxyphenyl)ethynyl]phenyl}ethynyl)benzoic acid

CAS: 205383-17-1

Formula: C33H18O6

SMILES: OC(=O)C1=CC=C(C=C1)C#CC1=CC(=CC(=C1)C#CC1=CC=C(C=C1)C(O)=O)C#CC1=CC=C(C=C1)C(O)=O

IUPAC: 4-(2-{3,5-bis[2-(4-carboxyphenyl)ethynyl]phenyl}ethynyl)benzoic acid

InChI: InChI=1S/C33H18O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h7-21H,(H,34,35)(H,36,37)(H,38,39)

Composition: C (77.64%), H (3.55%), O (18.80%)

Molar Mass: 510.501

Atom Count: 57

Heavy Atom Count: 39

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 510.1103383
Formal Charge 0
FSP3 0
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 3
InChIKey NIJMZBWVSRWZFZ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 131.34
Topological Polar Surface Area 111.9
Polarizability 53.78
Ring Count 4
Rotatable Bond Count 9

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