3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione

C27H22N2O2 — CID 159509822

IUPAC3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)(c1cccnc1-c1ccccc1)c1cccnc1-c1ccccc1
InChIInChI=1S/C27H22N2O2/c1-19(30)27(20(2)31,23-15-9-17-28-25(23)21-11-5-3-6-12-21)24-16-10-18-29-26(24)22-13-7-4-8-14-22/h3-18H,1-2H3
InChIKeyXWYDQOVALRNYCJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.27
Rot. Bonds6

About 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione

3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione (PubChem CID 159509822) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione.

Molecular Properties

Compound Name3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione
PubChem CID159509822
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)(c1cccnc1-c1ccccc1)c1cccnc1-c1ccccc1
InChIInChI=1S/C27H22N2O2/c1-19(30)27(20(2)31,23-15-9-17-28-25(23)21-11-5-3-6-12-21)24-16-10-18-29-26(24)22-13-7-4-8-14-22/h3-18H,1-2H3
InChIKeyXWYDQOVALRNYCJ-UHFFFAOYSA-N
XLogP5.27
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione?
The IUPAC name of 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione (CID 159509822) is 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione.
What is the SMILES notation for 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione?
The canonical SMILES for 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione is CC(=O)C(C(C)=O)(c1cccnc1-c1ccccc1)c1cccnc1-c1ccccc1.
What is the InChIKey of 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione?
The InChIKey is XWYDQOVALRNYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-19(30)27(20(2)31,23-15-9-17-28-25(23)21-11-5-3-6-12-21)24-16-10-18-29-26(24)22-13-7-4-8-14-22/h3-18H,1-2H3.
What are the key properties of 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione?
3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione has a molecular weight of 406.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-phenyl-3-pyridinyl)pentane-2,4-dione is sourced from PubChem (CID 159509822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).