2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde

C58H42N6O4 — CID 139177002

IUPAC2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.O=Cc1ccccc1OCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/2C29H21N3O2/c2*33-19-23-7-1-2-10-29(23)34-20-21-11-13-22(14-12-21)24-17-27(25-8-3-5-15-30-25)32-28(18-24)26-9-4-6-16-31-26/h2*1-19H,20H2
InChIKeyQUCRCQKNTXHACP-UHFFFAOYSA-N
MW887.01 g/mol
LogP12.53
Rot. Bonds14

About 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde

2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde (PubChem CID 139177002) has the molecular formula C58H42N6O4 and a molecular weight of 887.01 g/mol. Its IUPAC name is 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde
PubChem CID139177002
Molecular FormulaC58H42N6O4
Molecular Weight887.01 g/mol
Exact Mass886.33
IUPAC Name2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.O=Cc1ccccc1OCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/2C29H21N3O2/c2*33-19-23-7-1-2-10-29(23)34-20-21-11-13-22(14-12-21)24-17-27(25-8-3-5-15-30-25)32-28(18-24)26-9-4-6-16-31-26/h2*1-19H,20H2
InChIKeyQUCRCQKNTXHACP-UHFFFAOYSA-N
XLogP12.53
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.01
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde?
The IUPAC name of 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde (CID 139177002) is 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde is O=Cc1ccccc1OCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.O=Cc1ccccc1OCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde?
The InChIKey is QUCRCQKNTXHACP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H21N3O2/c2*33-19-23-7-1-2-10-29(23)34-20-21-11-13-22(14-12-21)24-17-27(25-8-3-5-15-30-25)32-28(18-24)26-9-4-6-16-31-26/h2*1-19H,20H2.
What are the key properties of 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde?
2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde has a molecular weight of 887.01 g/mol, XLogP of 12.53, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 139177002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).