1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone

C24H14N4O4 — CID 22753035

IUPAC1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone
SMILESO=C(C(=O)C(=O)c1cccnc1-c1ccccn1)C(=O)c1cccnc1-c1ccccn1
InChIInChI=1S/C24H14N4O4/c29-21(15-7-5-13-27-19(15)17-9-1-3-11-25-17)23(31)24(32)22(30)16-8-6-14-28-20(16)18-10-2-4-12-26-18/h1-14H
InChIKeyFSXTUBYIITZKCB-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.80
Rot. Bonds7

About 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone

1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone (PubChem CID 22753035) has the molecular formula C24H14N4O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone.

Molecular Properties

Compound Name1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone
PubChem CID22753035
Molecular FormulaC24H14N4O4
Molecular Weight422.40 g/mol
Exact Mass422.10
IUPAC Name1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone
SMILESO=C(C(=O)C(=O)c1cccnc1-c1ccccn1)C(=O)c1cccnc1-c1ccccn1
InChIInChI=1S/C24H14N4O4/c29-21(15-7-5-13-27-19(15)17-9-1-3-11-25-17)23(31)24(32)22(30)16-8-6-14-28-20(16)18-10-2-4-12-26-18/h1-14H
InChIKeyFSXTUBYIITZKCB-UHFFFAOYSA-N
XLogP2.80
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone?
The IUPAC name of 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone (CID 22753035) is 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone.
What is the SMILES notation for 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone?
The canonical SMILES for 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone is O=C(C(=O)C(=O)c1cccnc1-c1ccccn1)C(=O)c1cccnc1-c1ccccn1.
What is the InChIKey of 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone?
The InChIKey is FSXTUBYIITZKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O4/c29-21(15-7-5-13-27-19(15)17-9-1-3-11-25-17)23(31)24(32)22(30)16-8-6-14-28-20(16)18-10-2-4-12-26-18/h1-14H.
What are the key properties of 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone?
1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone has a molecular weight of 422.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone is sourced from PubChem (CID 22753035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).