4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C42H27N9O21S5 — CID 165363750

IUPAC4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(O)c(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c2/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1
InChIInChI=1S/C42H27N9O21S5/c52-32-17-25(75(64,65)66)13-19-11-23(73(58,59)60)15-30(35(19)32)45-47-37-38(48-43-21-5-7-22(8-6-21)51(56)57)41(54)40(42(55)39(37)49-44-29-9-10-34(77(70,71)72)28-4-2-1-3-27(28)29)50-46-31-16-24(74(61,62)63)12-20-14-26(76(67,68)69)18-33(53)36(20)31/h1-18,52-55H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b47-45+,48-43+,49-44+,50-46+
InChIKeyNXBXTZCIXLGHCP-SIBDCDNMSA-N
MW1154.05 g/mol
LogP9.77
Rot. Bonds14

About 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 165363750) has the molecular formula C42H27N9O21S5 and a molecular weight of 1154.05 g/mol. Its IUPAC name is 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID165363750
Molecular FormulaC42H27N9O21S5
Molecular Weight1154.05 g/mol
Exact Mass1152.99
IUPAC Name4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(O)c(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c2/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1
InChIInChI=1S/C42H27N9O21S5/c52-32-17-25(75(64,65)66)13-19-11-23(73(58,59)60)15-30(35(19)32)45-47-37-38(48-43-21-5-7-22(8-6-21)51(56)57)41(54)40(42(55)39(37)49-44-29-9-10-34(77(70,71)72)28-4-2-1-3-27(28)29)50-46-31-16-24(74(61,62)63)12-20-14-26(76(67,68)69)18-33(53)36(20)31/h1-18,52-55H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b47-45+,48-43+,49-44+,50-46+
InChIKeyNXBXTZCIXLGHCP-SIBDCDNMSA-N
XLogP9.77
TPSA494.79 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.05
LogP ≤ 59.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136785108
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363378
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135854084
1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid
CID 166935823
CID 137221760
CID 137221760
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 54736299
CID 170852673
CID 170852673
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
CID 173140388
CID 173140388

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 165363750) is 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is O=[N+]([O-])c1ccc(/N=N/c2c(O)c(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c2/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1.
What is the InChIKey of 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is NXBXTZCIXLGHCP-SIBDCDNMSA-N. The full InChI is InChI=1S/C42H27N9O21S5/c52-32-17-25(75(64,65)66)13-19-11-23(73(58,59)60)15-30(35(19)32)45-47-37-38(48-43-21-5-7-22(8-6-21)51(56)57)41(54)40(42(55)39(37)49-44-29-9-10-34(77(70,71)72)28-4-2-1-3-27(28)29)50-46-31-16-24(74(61,62)63)12-20-14-26(76(67,68)69)18-33(53)36(20)31/h1-18,52-55H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b47-45+,48-43+,49-44+,50-46+.
What are the key properties of 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1154.05 g/mol, XLogP of 9.77, 14 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165363750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).