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

C50H48N8O9S2 — CID 173472187

IUPAC4-[[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
SMILESCCC(CC)(/N=N/c1ccc(/C=C\c2ccc(C(CC)(CC)/N=N/c3ccc(/N=N/c4ccc(C(=O)O)cc4)cc3)cc2S(=O)(=O)O)c(OSO)c1)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C50H48N8O9S2/c1-5-49(6-2,37-18-25-41(26-19-37)53-51-39-20-13-35(14-21-39)47(59)60)57-56-44-24-12-33(45(32-44)67-68-63)9-10-34-11-17-38(31-46(34)69(64,65)66)50(7-3,8-4)58-55-43-29-27-42(28-30-43)54-52-40-22-15-36(16-23-40)48(61)62/h9-32,63H,5-8H2,1-4H3,(H,59,60)(H,61,62)(H,64,65,66)/b10-9-,53-51+,54-52+,57-56+,58-55+
InChIKeyFGDRRLUGBBIFPQ-KAUXQIGTSA-N
MW969.12 g/mol
LogP15.43
Rot. Bonds21

About 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

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 (PubChem CID 173472187) has the molecular formula C50H48N8O9S2 and a molecular weight of 969.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID173472187
Molecular FormulaC50H48N8O9S2
Molecular Weight969.12 g/mol
Exact Mass968.30
IUPAC Name4-[[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
SMILESCCC(CC)(/N=N/c1ccc(/C=C\c2ccc(C(CC)(CC)/N=N/c3ccc(/N=N/c4ccc(C(=O)O)cc4)cc3)cc2S(=O)(=O)O)c(OSO)c1)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C50H48N8O9S2/c1-5-49(6-2,37-18-25-41(26-19-37)53-51-39-20-13-35(14-21-39)47(59)60)57-56-44-24-12-33(45(32-44)67-68-63)9-10-34-11-17-38(31-46(34)69(64,65)66)50(7-3,8-4)58-55-43-29-27-42(28-30-43)54-52-40-22-15-36(16-23-40)48(61)62/h9-32,63H,5-8H2,1-4H3,(H,59,60)(H,61,62)(H,64,65,66)/b10-9-,53-51+,54-52+,57-56+,58-55+
InChIKeyFGDRRLUGBBIFPQ-KAUXQIGTSA-N
XLogP15.43
TPSA257.31 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.12
LogP ≤ 515.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid
CID 173472186
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
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
5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
CID 170265359
2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid
CID 90178737
4-(trifluoromethyldiazenyl)benzoic acid
CID 21236546
CID 131884354
CID 131884354
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239
5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 59017017
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(/N=N/c1ccc(/C=C\c2ccc(C(CC)(CC)/N=N/c3ccc(/N=N/c4ccc(C(=O)O)cc4)cc3)cc2S(=O)(=O)O)c(OSO)c1)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FGDRRLUGBBIFPQ-KAUXQIGTSA-N. The full InChI is InChI=1S/C50H48N8O9S2/c1-5-49(6-2,37-18-25-41(26-19-37)53-51-39-20-13-35(14-21-39)47(59)60)57-56-44-24-12-33(45(32-44)67-68-63)9-10-34-11-17-38(31-46(34)69(64,65)66)50(7-3,8-4)58-55-43-29-27-42(28-30-43)54-52-40-22-15-36(16-23-40)48(61)62/h9-32,63H,5-8H2,1-4H3,(H,59,60)(H,61,62)(H,64,65,66)/b10-9-,53-51+,54-52+,57-56+,58-55+.
What are the key properties of 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?
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 has a molecular weight of 969.12 g/mol, XLogP of 15.43, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173472187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).