1,1-dibutyl-4-phenyl-2H-phthalazine

C22H28N2 — CID 15458063

IUPAC1,1-dibutyl-4-phenyl-2H-phthalazine
SMILESCCCCC1(CCCC)NN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H28N2/c1-3-5-16-22(17-6-4-2)20-15-11-10-14-19(20)21(23-24-22)18-12-8-7-9-13-18/h7-15,24H,3-6,16-17H2,1-2H3
InChIKeyWLESBLDVRZUDFS-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.62
Rot. Bonds7

About 1,1-dibutyl-4-phenyl-2H-phthalazine

1,1-dibutyl-4-phenyl-2H-phthalazine (PubChem CID 15458063) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1,1-dibutyl-4-phenyl-2H-phthalazine.

Molecular Properties

Compound Name1,1-dibutyl-4-phenyl-2H-phthalazine
PubChem CID15458063
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name1,1-dibutyl-4-phenyl-2H-phthalazine
SMILESCCCCC1(CCCC)NN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H28N2/c1-3-5-16-22(17-6-4-2)20-15-11-10-14-19(20)21(23-24-22)18-12-8-7-9-13-18/h7-15,24H,3-6,16-17H2,1-2H3
InChIKeyWLESBLDVRZUDFS-UHFFFAOYSA-N
XLogP5.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-4-phenyl-2H-phthalazine?
The IUPAC name of 1,1-dibutyl-4-phenyl-2H-phthalazine (CID 15458063) is 1,1-dibutyl-4-phenyl-2H-phthalazine.
What is the SMILES notation for 1,1-dibutyl-4-phenyl-2H-phthalazine?
The canonical SMILES for 1,1-dibutyl-4-phenyl-2H-phthalazine is CCCCC1(CCCC)NN=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1,1-dibutyl-4-phenyl-2H-phthalazine?
The InChIKey is WLESBLDVRZUDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-3-5-16-22(17-6-4-2)20-15-11-10-14-19(20)21(23-24-22)18-12-8-7-9-13-18/h7-15,24H,3-6,16-17H2,1-2H3.
What are the key properties of 1,1-dibutyl-4-phenyl-2H-phthalazine?
1,1-dibutyl-4-phenyl-2H-phthalazine has a molecular weight of 320.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-4-phenyl-2H-phthalazine is sourced from PubChem (CID 15458063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).