4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid

C44H29N9O6S3 — CID 170672458

IUPAC4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1sc(/N=N/c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1C#N
InChIInChI=1S/C44H29N9O6S3/c1-26-37(24-45)41(47-32-14-18-35(19-15-32)61(54,55)56)49-42(48-33-16-20-36(21-17-33)62(57,58)59)40(26)51-52-43-38(25-46)39(31-11-10-27-6-2-4-8-29(27)22-31)44(60-43)53-50-34-13-12-28-7-3-5-9-30(28)23-34/h2-23H,1H3,(H2,47,48,49)(H,54,55,56)(H,57,58,59)/b52-51+,53-50+
InChIKeyLBUXTSOTXHTVFK-GJSDQHKISA-N
MW875.97 g/mol
LogP11.98
Rot. Bonds11

About 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid

4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid (PubChem CID 170672458) has the molecular formula C44H29N9O6S3 and a molecular weight of 875.97 g/mol. Its IUPAC name is 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
PubChem CID170672458
Molecular FormulaC44H29N9O6S3
Molecular Weight875.97 g/mol
Exact Mass875.14
IUPAC Name4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1sc(/N=N/c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1C#N
InChIInChI=1S/C44H29N9O6S3/c1-26-37(24-45)41(47-32-14-18-35(19-15-32)61(54,55)56)49-42(48-33-16-20-36(21-17-33)62(57,58)59)40(26)51-52-43-38(25-46)39(31-11-10-27-6-2-4-8-29(27)22-31)44(60-43)53-50-34-13-12-28-7-3-5-9-30(28)23-34/h2-23H,1H3,(H2,47,48,49)(H,54,55,56)(H,57,58,59)/b52-51+,53-50+
InChIKeyLBUXTSOTXHTVFK-GJSDQHKISA-N
XLogP11.98
TPSA242.71 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.97
LogP ≤ 511.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid (CID 170672458) is 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1sc(/N=N/c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1C#N.
What is the InChIKey of 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The InChIKey is LBUXTSOTXHTVFK-GJSDQHKISA-N. The full InChI is InChI=1S/C44H29N9O6S3/c1-26-37(24-45)41(47-32-14-18-35(19-15-32)61(54,55)56)49-42(48-33-16-20-36(21-17-33)62(57,58)59)40(26)51-52-43-38(25-46)39(31-11-10-27-6-2-4-8-29(27)22-31)44(60-43)53-50-34-13-12-28-7-3-5-9-30(28)23-34/h2-23H,1H3,(H2,47,48,49)(H,54,55,56)(H,57,58,59)/b52-51+,53-50+.
What are the key properties of 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid has a molecular weight of 875.97 g/mol, XLogP of 11.98, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid is sourced from PubChem (CID 170672458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).