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pentacyclo[6.6.6.0²,?.0?,¹?.0¹?,²?]icosa-2,4,6,9,11,13,15,17,19-nonaene-4,5,11,12,17,18-hexacarboxylic acid

pentacyclo[6.6.6.0²,?.0?,¹?.0¹?,²?]icosa-2,4,6,9,11,13,15,17,19-nonaene-4,5,11,12,17,18-hexacarboxylic acid

Formula: C26H14O12

SMILES: OC(=O)C1=C(C=C2C3C4=CC(C(O)=O)=C(C=C4C(C2=C1)C1=CC(C(O)=O)=C(C=C31)C(O)=O)C(O)=O)C(O)=O

IUPAC: pentacyclo[6.6.6.0²,?.0?,¹?.0¹?,²?]icosa-2,4,6,9,11,13,15,17,19-nonaene-4,5,11,12,17,18-hexacarboxylic acid

InChI: InChI=1S/C26H14O12/c27-21(28)13-1-7-8(2-14(13)22(29)30)20-11-5-17(25(35)36)15(23(31)32)3-9(11)19(7)10-4-16(24(33)34)18(26(37)38)6-12(10)20/h1-6,19-20H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)

Composition: C (60.24%), H (2.72%), O (37.04%)

Molar Mass: 518.386

Atom Count: 52

Heavy Atom Count: 38

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 518.048525891
Formal Charge 0
FSP3 0.08
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 12
Hydrogen Bond Donor Count 6
InChIKey AEFFJAOVDLOJAG-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 126.24
Topological Polar Surface Area 223.8
Polarizability 45.92
Ring Count 5
Rotatable Bond Count 6

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Purity LeadTime Formula UnitPrice
98% <10 Days C26H14O12 Quote Only