4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid

C54H56N8O12S2 — CID 90273733

IUPAC4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid
SMILESCCC(CC)(/N=N/c1cc(C)c(/N=N/c2ccc(C(=O)O)cc2)cc1OC)c1ccc(C=Cc2ccc(/N=N/C(CC)(CC)c3cc(C)c(/N=N/c4ccc(C(=O)O)cc4)cc3OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C54H56N8O12S2/c1-9-53(10-2,61-60-46-28-34(6)45(32-48(46)74-8)59-56-41-24-19-38(20-25-41)52(65)66)39-21-15-35(49(29-39)75(67,68)69)13-14-36-16-26-42(30-50(36)76(70,71)72)57-62-54(11-3,12-4)43-27-33(5)44(31-47(43)73-7)58-55-40-22-17-37(18-23-40)51(63)64/h13-32H,9-12H2,1-8H3,(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)/b14-13?,58-55+,59-56+,61-60+,62-57+
InChIKeyREXOZFUPEPIWGU-IVZMEHCFSA-N
MW1073.22 g/mol
LogP14.81
Rot. Bonds22

About 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid

4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid (PubChem CID 90273733) has the molecular formula C54H56N8O12S2 and a molecular weight of 1073.22 g/mol. Its IUPAC name is 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid
PubChem CID90273733
Molecular FormulaC54H56N8O12S2
Molecular Weight1073.22 g/mol
Exact Mass1072.35
IUPAC Name4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid
SMILESCCC(CC)(/N=N/c1cc(C)c(/N=N/c2ccc(C(=O)O)cc2)cc1OC)c1ccc(C=Cc2ccc(/N=N/C(CC)(CC)c3cc(C)c(/N=N/c4ccc(C(=O)O)cc4)cc3OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C54H56N8O12S2/c1-9-53(10-2,61-60-46-28-34(6)45(32-48(46)74-8)59-56-41-24-19-38(20-25-41)52(65)66)39-21-15-35(49(29-39)75(67,68)69)13-14-36-16-26-42(30-50(36)76(70,71)72)57-62-54(11-3,12-4)43-27-33(5)44(31-47(43)73-7)58-55-40-22-17-37(18-23-40)51(63)64/h13-32H,9-12H2,1-8H3,(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)/b14-13?,58-55+,59-56+,61-60+,62-57+
InChIKeyREXOZFUPEPIWGU-IVZMEHCFSA-N
XLogP14.81
TPSA300.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.22
LogP ≤ 514.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[3-[[4-[(Z)-2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]pentan-3-yl]phenyl]diazenyl]benzoic acid
CID 173472187
[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
CID 6441783
4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid
CID 173472186
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
CID 131884354
CID 131884354
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
CID 170841645
CID 170841645
2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid
CID 90178737
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 92953866
sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54605357

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid (CID 90273733) is 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid is CCC(CC)(/N=N/c1cc(C)c(/N=N/c2ccc(C(=O)O)cc2)cc1OC)c1ccc(C=Cc2ccc(/N=N/C(CC)(CC)c3cc(C)c(/N=N/c4ccc(C(=O)O)cc4)cc3OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid?
The InChIKey is REXOZFUPEPIWGU-IVZMEHCFSA-N. The full InChI is InChI=1S/C54H56N8O12S2/c1-9-53(10-2,61-60-46-28-34(6)45(32-48(46)74-8)59-56-41-24-19-38(20-25-41)52(65)66)39-21-15-35(49(29-39)75(67,68)69)13-14-36-16-26-42(30-50(36)76(70,71)72)57-62-54(11-3,12-4)43-27-33(5)44(31-47(43)73-7)58-55-40-22-17-37(18-23-40)51(63)64/h13-32H,9-12H2,1-8H3,(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)/b14-13?,58-55+,59-56+,61-60+,62-57+.
What are the key properties of 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid?
4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid has a molecular weight of 1073.22 g/mol, XLogP of 14.81, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 90273733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).