5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid

C40H36N4O10S2 — CID 136818470

IUPAC5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid
SMILESCc1cc(C2(c3ccc(/N=N/c4c(O)ccc5c(S(=O)(=O)O)ccc(O)c45)c(C)c3)CCCCC2)ccc1/N=N/c1c(O)ccc2c(S(=O)(=O)O)ccc(O)c12
InChIInChI=1S/C40H36N4O10S2/c1-22-20-24(6-10-28(22)41-43-38-32(47)12-8-26-34(55(49,50)51)16-14-30(45)36(26)38)40(18-4-3-5-19-40)25-7-11-29(23(2)21-25)42-44-39-33(48)13-9-27-35(56(52,53)54)17-15-31(46)37(27)39/h6-17,20-21,45-48H,3-5,18-19H2,1-2H3,(H,49,50,51)(H,52,53,54)/b43-41+,44-42+
InChIKeyOZZYAUCWJIXYKD-CHQNLTHESA-N
MW796.88 g/mol
LogP10.01
Rot. Bonds8

About 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid

5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid (PubChem CID 136818470) has the molecular formula C40H36N4O10S2 and a molecular weight of 796.88 g/mol. Its IUPAC name is 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid
PubChem CID136818470
Molecular FormulaC40H36N4O10S2
Molecular Weight796.88 g/mol
Exact Mass796.19
IUPAC Name5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid
SMILESCc1cc(C2(c3ccc(/N=N/c4c(O)ccc5c(S(=O)(=O)O)ccc(O)c45)c(C)c3)CCCCC2)ccc1/N=N/c1c(O)ccc2c(S(=O)(=O)O)ccc(O)c12
InChIInChI=1S/C40H36N4O10S2/c1-22-20-24(6-10-28(22)41-43-38-32(47)12-8-26-34(55(49,50)51)16-14-30(45)36(26)38)40(18-4-3-5-19-40)25-7-11-29(23(2)21-25)42-44-39-33(48)13-9-27-35(56(52,53)54)17-15-31(46)37(27)39/h6-17,20-21,45-48H,3-5,18-19H2,1-2H3,(H,49,50,51)(H,52,53,54)/b43-41+,44-42+
InChIKeyOZZYAUCWJIXYKD-CHQNLTHESA-N
XLogP10.01
TPSA239.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 510.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid with MolForge

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Related Compounds

sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol
CID 144931286
6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136857512
4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol;4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 159439965
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol
CID 23454249
4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 168758890
CID 137221822
CID 137221822
8-hydroxypyrene-1-sulfonic acid
CID 87461805
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 3045278
sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 156676683

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid (CID 136818470) is 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid is Cc1cc(C2(c3ccc(/N=N/c4c(O)ccc5c(S(=O)(=O)O)ccc(O)c45)c(C)c3)CCCCC2)ccc1/N=N/c1c(O)ccc2c(S(=O)(=O)O)ccc(O)c12.
What is the InChIKey of 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid?
The InChIKey is OZZYAUCWJIXYKD-CHQNLTHESA-N. The full InChI is InChI=1S/C40H36N4O10S2/c1-22-20-24(6-10-28(22)41-43-38-32(47)12-8-26-34(55(49,50)51)16-14-30(45)36(26)38)40(18-4-3-5-19-40)25-7-11-29(23(2)21-25)42-44-39-33(48)13-9-27-35(56(52,53)54)17-15-31(46)37(27)39/h6-17,20-21,45-48H,3-5,18-19H2,1-2H3,(H,49,50,51)(H,52,53,54)/b43-41+,44-42+.
What are the key properties of 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid?
5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid has a molecular weight of 796.88 g/mol, XLogP of 10.01, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 136818470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).