4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde

C32H25N3O2 — CID 11730579

IUPAC4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde
SMILESC=CCOCc1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccc(C=O)cc5)n4)n3)n2)cc1
InChIInChI=1S/C32H25N3O2/c1-2-20-37-22-24-14-18-26(19-15-24)28-7-4-9-30(34-28)32-11-5-10-31(35-32)29-8-3-6-27(33-29)25-16-12-23(21-36)13-17-25/h2-19,21H,1,20,22H2
InChIKeyLQYVXALBPXCBSA-UHFFFAOYSA-N
MW483.57 g/mol
LogP7.05
Rot. Bonds9

About 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde

4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde (PubChem CID 11730579) has the molecular formula C32H25N3O2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde
PubChem CID11730579
Molecular FormulaC32H25N3O2
Molecular Weight483.57 g/mol
Exact Mass483.19
IUPAC Name4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde
SMILESC=CCOCc1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccc(C=O)cc5)n4)n3)n2)cc1
InChIInChI=1S/C32H25N3O2/c1-2-20-37-22-24-14-18-26(19-15-24)28-7-4-9-30(34-28)32-11-5-10-31(35-32)29-8-3-6-27(33-29)25-16-12-23(21-36)13-17-25/h2-19,21H,1,20,22H2
InChIKeyLQYVXALBPXCBSA-UHFFFAOYSA-N
XLogP7.05
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde?
The IUPAC name of 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde (CID 11730579) is 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde.
What is the SMILES notation for 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde?
The canonical SMILES for 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde is C=CCOCc1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccc(C=O)cc5)n4)n3)n2)cc1.
What is the InChIKey of 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde?
The InChIKey is LQYVXALBPXCBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O2/c1-2-20-37-22-24-14-18-26(19-15-24)28-7-4-9-30(34-28)32-11-5-10-31(35-32)29-8-3-6-27(33-29)25-16-12-23(21-36)13-17-25/h2-19,21H,1,20,22H2.
What are the key properties of 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde?
4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde has a molecular weight of 483.57 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[6-[4-(prop-2-enoxymethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]benzaldehyde is sourced from PubChem (CID 11730579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).