3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid

C40H26N4O4 — CID 57084102

About 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid

3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid (PubChem CID 57084102) has the molecular formula C40H26N4O4 and a molecular weight of 626.67 g/mol. Its IUPAC name is 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid
• PubChem CID: 57084102
• Molecular Formula: C40H26N4O4
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.20
• IUPAC Name: 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid
• SMILES: O=C(O)c1ccc(/N=N\c2cccc3ccccc23)c(CC#CC#CCc2cc(C(=O)O)ccc2/N=N/c2cccc3ccccc23)c1
• InChI: InChI=1S/C40H26N4O4/c45-39(46)31-21-23-35(41-43-37-19-9-15-27-11-5-7-17-33(27)37)29(25-31)13-3-1-2-4-14-30-26-32(40(47)48)22-24-36(30)42-44-38-20-10-16-28-12-6-8-18-34(28)38/h5-12,15-26H,13-14H2,(H,45,46)(H,47,48)/b43-41-,44-42+
• InChIKey: UDQCIPHABMIMNY-XAFSAMPKSA-N
• XLogP: 10.01
• TPSA: 124.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid?

The IUPAC name of 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid (CID 57084102) is 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid.

What is the SMILES notation for 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid?

The canonical SMILES for 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid is O=C(O)c1ccc(/N=N\c2cccc3ccccc23)c(CC#CC#CCc2cc(C(=O)O)ccc2/N=N/c2cccc3ccccc23)c1.

What is the InChIKey of 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid?

The InChIKey is UDQCIPHABMIMNY-XAFSAMPKSA-N. The full InChI is InChI=1S/C40H26N4O4/c45-39(46)31-21-23-35(41-43-37-19-9-15-27-11-5-7-17-33(27)37)29(25-31)13-3-1-2-4-14-30-26-32(40(47)48)22-24-36(30)42-44-38-20-10-16-28-12-6-8-18-34(28)38/h5-12,15-26H,13-14H2,(H,45,46)(H,47,48)/b43-41-,44-42+.

What are the key properties of 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid?

3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid has a molecular weight of 626.67 g/mol, XLogP of 10.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-carboxy-2-(naphthalen-1-yldiazenyl)phenyl]hexa-2,4-diynyl]-4-(naphthalen-1-yldiazenyl)benzoic acid is sourced from PubChem (CID 57084102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).