triphenyl-(6-phenylpyrimidin-4-yl)azanium

C28H22N3+ — CID 122699400

IUPACtriphenyl-(6-phenylpyrimidin-4-yl)azanium
SMILESc1ccc(-c2cc([N+](c3ccccc3)(c3ccccc3)c3ccccc3)ncn2)cc1
InChIInChI=1S/C28H22N3/c1-5-13-23(14-6-1)27-21-28(30-22-29-27)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H/q+1
InChIKeyOSRATCLQUVRNHH-UHFFFAOYSA-N
MW400.51 g/mol
LogP7.45
Rot. Bonds5

About triphenyl-(6-phenylpyrimidin-4-yl)azanium

triphenyl-(6-phenylpyrimidin-4-yl)azanium (PubChem CID 122699400) has the molecular formula C28H22N3+ and a molecular weight of 400.51 g/mol. Its IUPAC name is triphenyl-(6-phenylpyrimidin-4-yl)azanium.

Molecular Properties

Compound Nametriphenyl-(6-phenylpyrimidin-4-yl)azanium
PubChem CID122699400
Molecular FormulaC28H22N3+
Molecular Weight400.51 g/mol
Exact Mass400.18
IUPAC Nametriphenyl-(6-phenylpyrimidin-4-yl)azanium
SMILESc1ccc(-c2cc([N+](c3ccccc3)(c3ccccc3)c3ccccc3)ncn2)cc1
InChIInChI=1S/C28H22N3/c1-5-13-23(14-6-1)27-21-28(30-22-29-27)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H/q+1
InChIKeyOSRATCLQUVRNHH-UHFFFAOYSA-N
XLogP7.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triphenyl-(6-phenylpyrimidin-4-yl)azanium?
The IUPAC name of triphenyl-(6-phenylpyrimidin-4-yl)azanium (CID 122699400) is triphenyl-(6-phenylpyrimidin-4-yl)azanium.
What is the SMILES notation for triphenyl-(6-phenylpyrimidin-4-yl)azanium?
The canonical SMILES for triphenyl-(6-phenylpyrimidin-4-yl)azanium is c1ccc(-c2cc([N+](c3ccccc3)(c3ccccc3)c3ccccc3)ncn2)cc1.
What is the InChIKey of triphenyl-(6-phenylpyrimidin-4-yl)azanium?
The InChIKey is OSRATCLQUVRNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N3/c1-5-13-23(14-6-1)27-21-28(30-22-29-27)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H/q+1.
What are the key properties of triphenyl-(6-phenylpyrimidin-4-yl)azanium?
triphenyl-(6-phenylpyrimidin-4-yl)azanium has a molecular weight of 400.51 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-(6-phenylpyrimidin-4-yl)azanium is sourced from PubChem (CID 122699400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).