4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid

C34H23Cl2N7O8S3 — CID 135424412

IUPAC4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1c(/N=N/c2cc(Cl)ccc2Cl)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Sc4ccc(/N=N/c5ccc(O)cc5)cc4)cc3)c(O)c12
InChIInChI=1S/C34H23Cl2N7O8S3/c35-19-1-14-26(36)27(17-19)41-42-32-28(53(46,47)48)15-18-16-29(54(49,50)51)33(34(45)30(18)31(32)37)43-40-22-6-12-25(13-7-22)52-24-10-4-21(5-11-24)39-38-20-2-8-23(44)9-3-20/h1-17,44-45H,37H2,(H,46,47,48)(H,49,50,51)/b39-38+,42-41+,43-40+
InChIKeyXSHXIBNMPNPIGZ-FXOKBKBZSA-N
MW824.71 g/mol
LogP11.03
Rot. Bonds10

About 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid

4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135424412) has the molecular formula C34H23Cl2N7O8S3 and a molecular weight of 824.71 g/mol. Its IUPAC name is 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID135424412
Molecular FormulaC34H23Cl2N7O8S3
Molecular Weight824.71 g/mol
Exact Mass823.01
IUPAC Name4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1c(/N=N/c2cc(Cl)ccc2Cl)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Sc4ccc(/N=N/c5ccc(O)cc5)cc4)cc3)c(O)c12
InChIInChI=1S/C34H23Cl2N7O8S3/c35-19-1-14-26(36)27(17-19)41-42-32-28(53(46,47)48)15-18-16-29(54(49,50)51)33(34(45)30(18)31(32)37)43-40-22-6-12-25(13-7-22)52-24-10-4-21(5-11-24)39-38-20-2-8-23(44)9-3-20/h1-17,44-45H,37H2,(H,46,47,48)(H,49,50,51)/b39-38+,42-41+,43-40+
InChIKeyXSHXIBNMPNPIGZ-FXOKBKBZSA-N
XLogP11.03
TPSA249.38 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.71
LogP ≤ 511.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
4-amino-5-hydroxy-3-[[4-[hydroxy(oxido)amino]phenyl]diazenyl]-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135801493
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
CID 137242219
CID 137242219
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
CID 170845335
CID 170845335
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 135424412) is 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2cc(Cl)ccc2Cl)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Sc4ccc(/N=N/c5ccc(O)cc5)cc4)cc3)c(O)c12.
What is the InChIKey of 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is XSHXIBNMPNPIGZ-FXOKBKBZSA-N. The full InChI is InChI=1S/C34H23Cl2N7O8S3/c35-19-1-14-26(36)27(17-19)41-42-32-28(53(46,47)48)15-18-16-29(54(49,50)51)33(34(45)30(18)31(32)37)43-40-22-6-12-25(13-7-22)52-24-10-4-21(5-11-24)39-38-20-2-8-23(44)9-3-20/h1-17,44-45H,37H2,(H,46,47,48)(H,49,50,51)/b39-38+,42-41+,43-40+.
What are the key properties of 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?
4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 824.71 g/mol, XLogP of 11.03, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135424412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).