Matches any text strings used to describe a molecule.
Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 6 results

Search term: DLKSSIHHLYNIKN-QIISWYHFSA-D (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
388435

Charge

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1
C42H44FeN4O16916.6609599999995500
21864916

Charge

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1/rC42H44FeN4O16/c1-41(17-39(60)61)23(5-9-35(52)53)29-14-27-21(11-37(56)57)19(3-7-33(48)49)25-13-26-20(4-8-34(50)51)22(12-38(58)59)28-15-31-42(2,18-40(62)63)24(6-10-36(54)55)30-16-32(41)46(29)43(44(25)27,45(26)28)47(30)31/h13-16,23-24H,3-12,17-18H2,1-2H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t23-,24-,41+,42+/m1/s1
C42H44FeN4O16916.6612200
24826253

Charge

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1/rC42H44FeN4O16/c1-41(17-39(60)61)23(5-9-35(52)53)27-14-29-22(12-38(58)59)20(4-8-34(50)51)28-13-25-19(3-7-33(48)49)21(11-37(56)57)26(44-25)15-32-42(2,18-40(62)63)24(6-10-36(54)55)30(16-31(41)45-27)47(32)43-46(28)29/h13-16,23-24H,3-12,17-18H2,1-2H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b25-13-,27-14-,30-16-,32-15-/t23-,24-,41+,42+/m1/s1
C42H44FeN4O16916.6612200
108937

Charge

0 of 4 defined stereocentres - 0/4 defined
InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2
C42H44FeN4O16916.6609599999992200
30791450

Charge

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1/rC42H44FeN4O16/c1-41(17-39(60)61)23(5-9-35(52)53)27-15-32-42(2,18-40(62)63)24(6-10-36(54)55)30-14-26-21(11-37(56)57)19(3-7-33(48)49)25(44-26)13-28-20(4-8-34(50)51)22(12-38(58)59)29(16-31(41)45-27)46(28)43-47(30)32/h13-16,23-24H,3-12,17-18H2,1-2H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b25-13-,30-14-,31-16-,32-15-/t23-,24-,41+,42+/m1/s1
C42H44FeN4O16916.6611100
24784775

Charge

0 of 4 defined stereocentres - 0/4 defined
InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/rC42H44FeN4O16/c1-41(17-39(60)61)23(5-9-35(52)53)29-14-27-21(11-37(56)57)19(3-7-33(48)49)25-13-26-20(4-8-34(50)51)22(12-38(58)59)28-15-31-42(2,18-40(62)63)24(6-10-36(54)55)30-16-32(41)46(29)43(44(25)27,45(26)28)47(30)31/h13-16,23-24H,3-12,17-18H2,1-2H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)
C42H44FeN4O16916.6609600000011100

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