4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid

C44H32N6O8S2 — CID 136694696

IUPAC4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4O)c4ccccc34)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C44H32N6O8S2/c1-25-21-27(28-16-18-36(26(2)22-28)46-49-39-23-41(59(53,54)55)31-11-5-7-13-33(31)43(39)51)15-17-35(25)45-47-37-19-20-38(30-10-4-3-9-29(30)37)48-50-40-24-42(60(56,57)58)32-12-6-8-14-34(32)44(40)52/h3-24,51-52H,1-2H3,(H,53,54,55)(H,56,57,58)/b47-45+,49-46+,50-48+
InChIKeyPAZHVAWJZZULIS-GTYJEUTKSA-N
MW836.91 g/mol
LogP12.58
Rot. Bonds9

About 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid

4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136694696) has the molecular formula C44H32N6O8S2 and a molecular weight of 836.91 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID136694696
Molecular FormulaC44H32N6O8S2
Molecular Weight836.91 g/mol
Exact Mass836.17
IUPAC Name4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4O)c4ccccc34)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C44H32N6O8S2/c1-25-21-27(28-16-18-36(26(2)22-28)46-49-39-23-41(59(53,54)55)31-11-5-7-13-33(31)43(39)51)15-17-35(25)45-47-37-19-20-38(30-10-4-3-9-29(30)37)48-50-40-24-42(60(56,57)58)32-12-6-8-14-34(32)44(40)52/h3-24,51-52H,1-2H3,(H,53,54,55)(H,56,57,58)/b47-45+,49-46+,50-48+
InChIKeyPAZHVAWJZZULIS-GTYJEUTKSA-N
XLogP12.58
TPSA223.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.91
LogP ≤ 512.58
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 157303316
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 22137
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
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135422070
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 165360336
4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid
CID 135794649
4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid
CID 135853648
3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 136814817
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid (CID 136694696) is 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid is Cc1cc(-c2ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4O)c4ccccc34)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.
What is the InChIKey of 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is PAZHVAWJZZULIS-GTYJEUTKSA-N. The full InChI is InChI=1S/C44H32N6O8S2/c1-25-21-27(28-16-18-36(26(2)22-28)46-49-39-23-41(59(53,54)55)31-11-5-7-13-33(31)43(39)51)15-17-35(25)45-47-37-19-20-38(30-10-4-3-9-29(30)37)48-50-40-24-42(60(56,57)58)32-12-6-8-14-34(32)44(40)52/h3-24,51-52H,1-2H3,(H,53,54,55)(H,56,57,58)/b47-45+,49-46+,50-48+.
What are the key properties of 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 836.91 g/mol, XLogP of 12.58, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136694696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).