2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine

C38H25N3 — CID 130264805

IUPAC2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCc1ccccc1-c1nc(-c2ccc(-c3ccncc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C38H25N3/c1-24-5-2-3-8-31(24)38-40-34(27-11-9-25(10-12-27)26-19-21-39-22-20-26)23-35(41-38)32-17-15-30-14-13-28-6-4-7-29-16-18-33(32)37(30)36(28)29/h2-23H,1H3
InChIKeyVGKHIXRCHZKCIB-UHFFFAOYSA-N
MW523.64 g/mol
LogP9.75
Rot. Bonds4

About 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine

2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130264805) has the molecular formula C38H25N3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID130264805
Molecular FormulaC38H25N3
Molecular Weight523.64 g/mol
Exact Mass523.20
IUPAC Name2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCc1ccccc1-c1nc(-c2ccc(-c3ccncc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C38H25N3/c1-24-5-2-3-8-31(24)38-40-34(27-11-9-25(10-12-27)26-19-21-39-22-20-26)23-35(41-38)32-17-15-30-14-13-28-6-4-7-29-16-18-33(32)37(30)36(28)29/h2-23H,1H3
InChIKeyVGKHIXRCHZKCIB-UHFFFAOYSA-N
XLogP9.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130263080
4-(2-methylphenyl)-2-pyren-1-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;4-(2-methylphenyl)-2-pyren-1-yl-6-(4-pyridin-3-ylphenyl)pyrimidine;4-[2-pyren-1-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile;4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 157379767
4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130264844
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264065
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130264412
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
4-phenanthren-2-yl-2-[5-(4-phenanthren-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]-6-phenylpyrimidine;4-[4-(4-phenylphenyl)phenyl]-2-[5-[4-[4-(4-phenylphenyl)phenyl]-6-pyridin-4-ylpyrimidin-2-yl]naphthalen-1-yl]-6-pyridin-4-ylpyrimidine
CID 158962834
2-naphthalen-1-yl-4-[6-[4-naphthalen-1-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 146230593
4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263065
4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 130264404

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 130264805) is 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine is Cc1ccccc1-c1nc(-c2ccc(-c3ccncc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)n1.
What is the InChIKey of 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is VGKHIXRCHZKCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3/c1-24-5-2-3-8-31(24)38-40-34(27-11-9-25(10-12-27)26-19-21-39-22-20-26)23-35(41-38)32-17-15-30-14-13-28-6-4-7-29-16-18-33(32)37(30)36(28)29/h2-23H,1H3.
What are the key properties of 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?
2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 523.64 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130264805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).