3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

C43H31Cl2N9O10S4 — CID 90086802

IUPAC3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCCCOc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(/N=N/c3c(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)cc1
InChIInChI=1S/C43H31Cl2N9O10S4/c1-3-17-64-29-14-7-24(8-15-29)38-33(22-47)42(65-43(38)54-51-28-18-31-30(36(20-28)67(58,59)60)5-4-6-35(31)66(55,56)57)53-52-39-23(2)32(21-46)40(50-41(39)48-26-11-9-25(44)10-12-26)49-27-13-16-34(45)37(19-27)68(61,62)63/h4-16,18-20H,3,17H2,1-2H3,(H2,48,49,50)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b53-52+,54-51+
InChIKeyNHRHNZTZAIVAOB-JFOCGWCVSA-N
MW1032.95 g/mol
LogP12.17
Rot. Bonds15

About 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 90086802) has the molecular formula C43H31Cl2N9O10S4 and a molecular weight of 1032.95 g/mol. Its IUPAC name is 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID90086802
Molecular FormulaC43H31Cl2N9O10S4
Molecular Weight1032.95 g/mol
Exact Mass1031.05
IUPAC Name3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCCCOc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(/N=N/c3c(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)cc1
InChIInChI=1S/C43H31Cl2N9O10S4/c1-3-17-64-29-14-7-24(8-15-29)38-33(22-47)42(65-43(38)54-51-28-18-31-30(36(20-28)67(58,59)60)5-4-6-35(31)66(55,56)57)53-52-39-23(2)32(21-46)40(50-41(39)48-26-11-9-25(44)10-12-26)49-27-13-16-34(45)37(19-27)68(61,62)63/h4-16,18-20H,3,17H2,1-2H3,(H2,48,49,50)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b53-52+,54-51+
InChIKeyNHRHNZTZAIVAOB-JFOCGWCVSA-N
XLogP12.17
TPSA306.31 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.95
LogP ≤ 512.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 90086802) is 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is CCCOc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(/N=N/c3c(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)cc1.
What is the InChIKey of 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is NHRHNZTZAIVAOB-JFOCGWCVSA-N. The full InChI is InChI=1S/C43H31Cl2N9O10S4/c1-3-17-64-29-14-7-24(8-15-29)38-33(22-47)42(65-43(38)54-51-28-18-31-30(36(20-28)67(58,59)60)5-4-6-35(31)66(55,56)57)53-52-39-23(2)32(21-46)40(50-41(39)48-26-11-9-25(44)10-12-26)49-27-13-16-34(45)37(19-27)68(61,62)63/h4-16,18-20H,3,17H2,1-2H3,(H2,48,49,50)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b53-52+,54-51+.
What are the key properties of 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 1032.95 g/mol, XLogP of 12.17, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 90086802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).