2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid

C43H38N4O4S — CID 126729576

About 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid

2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid (PubChem CID 126729576) has the molecular formula C43H38N4O4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
• PubChem CID: 126729576
• Molecular Formula: C43H38N4O4S
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.26
• IUPAC Name: 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C#Cc3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)cc1
• InChI: InChI=1S/C43H38N4O4S/c1-42(2,3)30-8-12-32(13-9-30)47(33-14-10-31(11-15-33)43(4,5)6)39-18-17-34(52-39)16-7-27-19-21-44-35(23-27)37-25-29(41(50)51)26-38(46-37)36-24-28(40(48)49)20-22-45-36/h8-15,17-26H,1-6H3,(H,48,49)(H,50,51)
• InChIKey: MGLXGKWTUQZRIP-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 116.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid (CID 126729576) is 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C#Cc3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)cc1.

What is the InChIKey of 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The InChIKey is MGLXGKWTUQZRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N4O4S/c1-42(2,3)30-8-12-32(13-9-30)47(33-14-10-31(11-15-33)43(4,5)6)39-18-17-34(52-39)16-7-27-19-21-44-35(23-27)37-25-29(41(50)51)26-38(46-37)36-24-28(40(48)49)20-22-45-36/h8-15,17-26H,1-6H3,(H,48,49)(H,50,51).

What are the key properties of 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid has a molecular weight of 706.87 g/mol, XLogP of 10.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]ethynyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 126729576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).