7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid

C44H32Cl2N10O16S6 — CID 90088902

IUPAC7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
SMILESCc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(-c2ccc(NC(=O)C(C)C)cc2)c1C#N
InChIInChI=1S/C44H32Cl2N10O16S6/c1-20(2)42(57)51-23-6-4-22(5-7-23)38-31(19-48)43(73-44(38)56-53-26-12-28-29(34(15-26)75(61,62)63)16-27(74(58,59)60)17-35(28)76(64,65)66)55-54-39-21(3)30(18-47)40(49-24-8-10-32(45)36(13-24)77(67,68)69)52-41(39)50-25-9-11-33(46)37(14-25)78(70,71)72/h4-17,20H,1-3H3,(H,51,57)(H2,49,50,52)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b55-54+,56-53+
InChIKeyGXXSLFKFPQYABP-JVWXETQOSA-N
MW1220.10 g/mol
LogP10.47
Rot. Bonds16

About 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid

7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid (PubChem CID 90088902) has the molecular formula C44H32Cl2N10O16S6 and a molecular weight of 1220.10 g/mol. Its IUPAC name is 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
PubChem CID90088902
Molecular FormulaC44H32Cl2N10O16S6
Molecular Weight1220.10 g/mol
Exact Mass1217.97
IUPAC Name7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
SMILESCc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(-c2ccc(NC(=O)C(C)C)cc2)c1C#N
InChIInChI=1S/C44H32Cl2N10O16S6/c1-20(2)42(57)51-23-6-4-22(5-7-23)38-31(19-48)43(73-44(38)56-53-26-12-28-29(34(15-26)75(61,62)63)16-27(74(58,59)60)17-35(28)76(64,65)66)55-54-39-21(3)30(18-47)40(49-24-8-10-32(45)36(13-24)77(67,68)69)52-41(39)50-25-9-11-33(46)37(14-25)78(70,71)72/h4-17,20H,1-3H3,(H,51,57)(H2,49,50,52)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b55-54+,56-53+
InChIKeyGXXSLFKFPQYABP-JVWXETQOSA-N
XLogP10.47
TPSA434.92 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001220.10
LogP ≤ 510.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid (CID 90088902) is 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid is Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(-c2ccc(NC(=O)C(C)C)cc2)c1C#N.
What is the InChIKey of 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is GXXSLFKFPQYABP-JVWXETQOSA-N. The full InChI is InChI=1S/C44H32Cl2N10O16S6/c1-20(2)42(57)51-23-6-4-22(5-7-23)38-31(19-48)43(73-44(38)56-53-26-12-28-29(34(15-26)75(61,62)63)16-27(74(58,59)60)17-35(28)76(64,65)66)55-54-39-21(3)30(18-47)40(49-24-8-10-32(45)36(13-24)77(67,68)69)52-41(39)50-25-9-11-33(46)37(14-25)78(70,71)72/h4-17,20H,1-3H3,(H,51,57)(H2,49,50,52)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b55-54+,56-53+.
What are the key properties of 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid?
7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1220.10 g/mol, XLogP of 10.47, 16 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(2-methylpropanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 90088902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).