2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid

C33H21N3O4 — CID 126729563

About 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid

2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid (PubChem CID 126729563) has the molecular formula C33H21N3O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
• PubChem CID: 126729563
• Molecular Formula: C33H21N3O4
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.15
• IUPAC Name: 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(/C=C/c4ccc5cc6ccccc6cc5c4)ccn3)n2)c1
• InChI: InChI=1S/C33H21N3O4/c37-32(38)25-10-12-35-29(17-25)31-19-27(33(39)40)18-30(36-31)28-14-21(9-11-34-28)6-5-20-7-8-24-15-22-3-1-2-4-23(22)16-26(24)13-20/h1-19H,(H,37,38)(H,39,40)/b6-5+
• InChIKey: MFNUIQYOVSCLLP-AATRIKPKSA-N
• XLogP: 7.08
• TPSA: 113.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid (CID 126729563) is 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(/C=C/c4ccc5cc6ccccc6cc5c4)ccn3)n2)c1.

What is the InChIKey of 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The InChIKey is MFNUIQYOVSCLLP-AATRIKPKSA-N. The full InChI is InChI=1S/C33H21N3O4/c37-32(38)25-10-12-35-29(17-25)31-19-27(33(39)40)18-30(36-31)28-14-21(9-11-34-28)6-5-20-7-8-24-15-22-3-1-2-4-23(22)16-26(24)13-20/h1-19H,(H,37,38)(H,39,40)/b6-5+.

What are the key properties of 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid has a molecular weight of 523.55 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 126729563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).