2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)

C120H86N30O84S22 — CID 157405720

IUPAC2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)
SMILESCCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2OC=O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)c(O)c4c3N)ccc2c1O.Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)c(S(=O)(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5cccc(S(=O)(=O)O)c5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C43H34N10O22S5.C39H26N10O22S5.C38H26N10O19S5.7O3S/c1-3-12-74-34-17-30(49-45-26-9-5-22(76(59,60)61)15-33(26)75-19-54)20(2)13-31(34)50-52-40-37(79(68,69)70)16-25-23(41(40)55)6-11-29(43(25)80(71,72)73)48-51-32-18-35(77(62,63)64)24-7-10-28(42(56)38(24)39(32)44)47-46-27-8-4-21(53(57)58)14-36(27)78(65,66)67;40-34-27(15-29(72(57,58)59)20-5-8-25(37(52)33(20)34)45-44-24-7-3-18(49(55)56)13-31(24)74(63,64)65)47-46-26-9-4-19-21(38(26)76(69,70)71)14-32(75(66,67)68)35(36(19)51)48-42-17-1-6-23(30(12-17)73(60,61)62)43-41-16-2-10-28(50)22(11-16)39(53)54;39-34-29(17-30(69(56,57)58)24-10-12-27(37(50)33(24)34)44-43-26-11-8-21(48(51)52)15-31(26)70(59,60)61)46-45-28-13-9-23-25(38(28)72(65,66)67)16-32(71(62,63)64)35(36(23)49)47-41-19-6-4-18(5-7-19)40-42-20-2-1-3-22(14-20)68(53,54)55;7*1-4(2)3/h4-11,13-19,55-56H,3,12,44H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73);1-15,50-52H,40H2,(H,53,54)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);1-17,49-50H,39H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;;;/b47-46+,49-45+,51-48+,52-50+;43-41+,45-44+,47-46+,48-42+;42-40+,44-43+,46-45+,47-41+;;;;;;;
InChIKeyBNRQTIFTNYQDIP-JCIFAOKNSA-N
MW3997.61 g/mol
LogP19.38
Rot. Bonds48

About 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide) (PubChem CID 157405720) has the molecular formula C120H86N30O84S22 and a molecular weight of 3997.61 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide).

Molecular Properties

Compound Name2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)
PubChem CID157405720
Molecular FormulaC120H86N30O84S22
Molecular Weight3997.61 g/mol
Exact Mass3993.72
IUPAC Name2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)
SMILESCCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2OC=O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)c(O)c4c3N)ccc2c1O.Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)c(S(=O)(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5cccc(S(=O)(=O)O)c5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C43H34N10O22S5.C39H26N10O22S5.C38H26N10O19S5.7O3S/c1-3-12-74-34-17-30(49-45-26-9-5-22(76(59,60)61)15-33(26)75-19-54)20(2)13-31(34)50-52-40-37(79(68,69)70)16-25-23(41(40)55)6-11-29(43(25)80(71,72)73)48-51-32-18-35(77(62,63)64)24-7-10-28(42(56)38(24)39(32)44)47-46-27-8-4-21(53(57)58)14-36(27)78(65,66)67;40-34-27(15-29(72(57,58)59)20-5-8-25(37(52)33(20)34)45-44-24-7-3-18(49(55)56)13-31(24)74(63,64)65)47-46-26-9-4-19-21(38(26)76(69,70)71)14-32(75(66,67)68)35(36(19)51)48-42-17-1-6-23(30(12-17)73(60,61)62)43-41-16-2-10-28(50)22(11-16)39(53)54;39-34-29(17-30(69(56,57)58)24-10-12-27(37(50)33(24)34)44-43-26-11-8-21(48(51)52)15-31(26)70(59,60)61)46-45-28-13-9-23-25(38(28)72(65,66)67)16-32(71(62,63)64)35(36(23)49)47-41-19-6-4-18(5-7-19)40-42-20-2-1-3-22(14-20)68(53,54)55;7*1-4(2)3/h4-11,13-19,55-56H,3,12,44H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73);1-15,50-52H,40H2,(H,53,54)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);1-17,49-50H,39H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;;;/b47-46+,49-45+,51-48+,52-50+;43-41+,45-44+,47-46+,48-42+;42-40+,44-43+,46-45+,47-41+;;;;;;;
InChIKeyBNRQTIFTNYQDIP-JCIFAOKNSA-N
XLogP19.38
TPSA1892.58 Ų
H-Bond Donors26
H-Bond Acceptors95
Rotatable Bonds48
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003997.61
LogP ≤ 519.38
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1095

Analyze 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide) with MolForge

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Related Compounds

2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 137104671
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136932796
3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)
CID 159328564
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)
CID 159737421
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-carboxy-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;sulfur trioxide
CID 158270988
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136646246
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 136646248
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)
CID 162016467
2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
CID 137130409
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
CID 135982492
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)?
The IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide) (CID 157405720) is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide).
What is the SMILES notation for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)?
The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide) is CCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2OC=O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)c(O)c4c3N)ccc2c1O.Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)c(S(=O)(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5cccc(S(=O)(=O)O)c5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)?
The InChIKey is BNRQTIFTNYQDIP-JCIFAOKNSA-N. The full InChI is InChI=1S/C43H34N10O22S5.C39H26N10O22S5.C38H26N10O19S5.7O3S/c1-3-12-74-34-17-30(49-45-26-9-5-22(76(59,60)61)15-33(26)75-19-54)20(2)13-31(34)50-52-40-37(79(68,69)70)16-25-23(41(40)55)6-11-29(43(25)80(71,72)73)48-51-32-18-35(77(62,63)64)24-7-10-28(42(56)38(24)39(32)44)47-46-27-8-4-21(53(57)58)14-36(27)78(65,66)67;40-34-27(15-29(72(57,58)59)20-5-8-25(37(52)33(20)34)45-44-24-7-3-18(49(55)56)13-31(24)74(63,64)65)47-46-26-9-4-19-21(38(26)76(69,70)71)14-32(75(66,67)68)35(36(19)51)48-42-17-1-6-23(30(12-17)73(60,61)62)43-41-16-2-10-28(50)22(11-16)39(53)54;39-34-29(17-30(69(56,57)58)24-10-12-27(37(50)33(24)34)44-43-26-11-8-21(48(51)52)15-31(26)70(59,60)61)46-45-28-13-9-23-25(38(28)72(65,66)67)16-32(71(62,63)64)35(36(23)49)47-41-19-6-4-18(5-7-19)40-42-20-2-1-3-22(14-20)68(53,54)55;7*1-4(2)3/h4-11,13-19,55-56H,3,12,44H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73);1-15,50-52H,40H2,(H,53,54)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);1-17,49-50H,39H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;;;/b47-46+,49-45+,51-48+,52-50+;43-41+,45-44+,47-46+,48-42+;42-40+,44-43+,46-45+,47-41+;;;;;;;.
What are the key properties of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide)?
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide) has a molecular weight of 3997.61 g/mol, XLogP of 19.38, 48 rotatable bonds, 26 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;5-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid;2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;heptakis(sulfur trioxide) is sourced from PubChem (CID 157405720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).