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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)
CAS No: 197389-70-1 Catalog No: AG002AS3 MDL No:
Product Description
Catalog Number:
AG002AS3
Chemical Name:
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)
CAS Number:
197389-70-1
Molecular Formula:
C28H14N2O10
Molecular Weight:
538.4182
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
SMILES:
OC(=O)c1cc(ccc1O)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)c1ccc(c(c1)C(=O)O)O
Properties
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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