5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile

C27H17BrN4O2 — CID 15856765

IUPAC5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C27H17BrN4O2/c28-18-11-13-20(14-12-18)34-26-22-15-21(17-7-3-1-4-8-17)23(16-29)25(30)24(22)27(33)32(31-26)19-9-5-2-6-10-19/h1-15H,30H2
InChIKeyJNNHHZLLPMSKFZ-UHFFFAOYSA-N
MW509.36 g/mol
LogP6.06
Rot. Bonds4

About 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile

5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile (PubChem CID 15856765) has the molecular formula C27H17BrN4O2 and a molecular weight of 509.36 g/mol. Its IUPAC name is 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile
PubChem CID15856765
Molecular FormulaC27H17BrN4O2
Molecular Weight509.36 g/mol
Exact Mass508.05
IUPAC Name5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C27H17BrN4O2/c28-18-11-13-20(14-12-18)34-26-22-15-21(17-7-3-1-4-8-17)23(16-29)25(30)24(22)27(33)32(31-26)19-9-5-2-6-10-19/h1-15H,30H2
InChIKeyJNNHHZLLPMSKFZ-UHFFFAOYSA-N
XLogP6.06
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile?
The IUPAC name of 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile (CID 15856765) is 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile?
The canonical SMILES for 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile is N#Cc1c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N.
What is the InChIKey of 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile?
The InChIKey is JNNHHZLLPMSKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrN4O2/c28-18-11-13-20(14-12-18)34-26-22-15-21(17-7-3-1-4-8-17)23(16-29)25(30)24(22)27(33)32(31-26)19-9-5-2-6-10-19/h1-15H,30H2.
What are the key properties of 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile?
5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile has a molecular weight of 509.36 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carbonitrile is sourced from PubChem (CID 15856765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).