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1,4,5,8,9,12-hexaazatriphenylene-2,3,6,7,10,11-hexacarboxylic acid

1,4,5,8,9,12-hexaazatriphenylene-2,3,6,7,10,11-hexacarboxylic acid

CAS: 105598-29-6

Formula: C18H6N6O12

SMILES: OC(=O)C1=NC2=C(N=C1C(O)=O)C1=C(N=C(C(O)=O)C(=N1)C(O)=O)C1=C2N=C(C(O)=O)C(=N1)C(O)=O

IUPAC: 1,4,5,8,9,12-hexaazatriphenylene-2,3,6,7,10,11-hexacarboxylic acid

InChI: InChI=1S/C18H6N6O12/c25-13(26)7-8(14(27)28)20-2-1(19-7)3-5(22-10(16(31)32)9(21-3)15(29)30)6-4(2)23-11(17(33)34)12(24-6)18(35)36/h(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)

Composition: C (43.39%), H (1.21%), N (16.87%), O (38.53%)

Molar Mass: 498.276

Atom Count: 42

Heavy Atom Count: 36

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 498.004369657
Formal Charge 0
FSP3 0
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 18
Hydrogen Bond Donor Count 6
InChIKey RJBIZFKSFXSYCQ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 101.54
Topological Polar Surface Area 301.14
Polarizability 42.1
Ring Count 4
Rotatable Bond Count 6

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