2,3-bis(4-pyridin-4-ylphenyl)butanal

C26H22N2O — CID 173227084

IUPAC2,3-bis(4-pyridin-4-ylphenyl)butanal
SMILESCC(c1ccc(-c2ccncc2)cc1)C(C=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H22N2O/c1-19(20-2-4-21(5-3-20)23-10-14-27-15-11-23)26(18-29)25-8-6-22(7-9-25)24-12-16-28-17-13-24/h2-19,26H,1H3
InChIKeyAMMYAJCOTHHUGL-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.90
Rot. Bonds6

About 2,3-bis(4-pyridin-4-ylphenyl)butanal

2,3-bis(4-pyridin-4-ylphenyl)butanal (PubChem CID 173227084) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2,3-bis(4-pyridin-4-ylphenyl)butanal.

Molecular Properties

Compound Name2,3-bis(4-pyridin-4-ylphenyl)butanal
PubChem CID173227084
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name2,3-bis(4-pyridin-4-ylphenyl)butanal
SMILESCC(c1ccc(-c2ccncc2)cc1)C(C=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H22N2O/c1-19(20-2-4-21(5-3-20)23-10-14-27-15-11-23)26(18-29)25-8-6-22(7-9-25)24-12-16-28-17-13-24/h2-19,26H,1H3
InChIKeyAMMYAJCOTHHUGL-UHFFFAOYSA-N
XLogP5.90
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-pyridin-4-ylphenyl)butanal?
The IUPAC name of 2,3-bis(4-pyridin-4-ylphenyl)butanal (CID 173227084) is 2,3-bis(4-pyridin-4-ylphenyl)butanal.
What is the SMILES notation for 2,3-bis(4-pyridin-4-ylphenyl)butanal?
The canonical SMILES for 2,3-bis(4-pyridin-4-ylphenyl)butanal is CC(c1ccc(-c2ccncc2)cc1)C(C=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 2,3-bis(4-pyridin-4-ylphenyl)butanal?
The InChIKey is AMMYAJCOTHHUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-19(20-2-4-21(5-3-20)23-10-14-27-15-11-23)26(18-29)25-8-6-22(7-9-25)24-12-16-28-17-13-24/h2-19,26H,1H3.
What are the key properties of 2,3-bis(4-pyridin-4-ylphenyl)butanal?
2,3-bis(4-pyridin-4-ylphenyl)butanal has a molecular weight of 378.48 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-pyridin-4-ylphenyl)butanal is sourced from PubChem (CID 173227084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).