| CAS Number | 197389-70-1 |
| Catalog Number | AG002AS3(AGN-PC-0QP0GO) |
| Chemical Name | 5-[13-(3-carboxy-4-hydroxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-2-hydroxybenzoic acid |
| IUPAC Name | 5-[13-(3-carboxy-4-hydroxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2-hydroxybenzoic acid |
| InChI | InChI=1S/C28H14N2O10/c31-19-7-1-11(9-17(19)27(37)38)29-23(33)13-3-5-15-22-16(6-4-14(21(13)22)24(29)34)26(36)30(25(15)35)12-2-8-20(32)18(10-12)28(39)40/h1-10,31-32H,(H,37,38)(H,39,40) |
| InChI Key | TZESBCDEPTWYRQ-UHFFFAOYSA-N |
| Molecular Formula | C28H14N2O10 |
| Molecular Weight | 538.4182 |
| SMILES | OC(C(C(O)=O)=C1)=CC=C1N(C2=O)C(C3=CC=C4C5=C3C2=CC=C5C(N(C6=CC=C(O)C(C(O)=O)=C6)C4=O)=O)=O |
| Synonyms | 197389-70-1,
Benzoic acid, 3,3'-(1,3,6,8-tetrahydro-1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7-diyl)bis[6-hydroxy- (9CI),
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| Complexity | 1020 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 538.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 538.424g/mol |
| Monoisotopic Mass | 538.065g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 190A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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