4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile

C38H22N4 — CID 130264844

IUPAC4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C38H22N4/c39-23-24-4-6-27(7-5-24)34-22-35(28-10-8-25(9-11-28)26-18-20-40-21-19-26)42-38(41-34)33-17-15-31-13-12-29-2-1-3-30-14-16-32(33)37(31)36(29)30/h1-22H
InChIKeyVZDJMJSNFWNBIN-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.31
Rot. Bonds4

About 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile

4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 130264844) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile
PubChem CID130264844
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C38H22N4/c39-23-24-4-6-27(7-5-24)34-22-35(28-10-8-25(9-11-28)26-18-20-40-21-19-26)42-38(41-34)33-17-15-31-13-12-29-2-1-3-30-14-16-32(33)37(31)36(29)30/h1-22H
InChIKeyVZDJMJSNFWNBIN-UHFFFAOYSA-N
XLogP9.31
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 130264404
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
2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264805
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile
CID 158049523
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
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
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264065
4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile
CID 118397762
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile (CID 130264844) is 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1.
What is the InChIKey of 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is VZDJMJSNFWNBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c39-23-24-4-6-27(7-5-24)34-22-35(28-10-8-25(9-11-28)26-18-20-40-21-19-26)42-38(41-34)33-17-15-31-13-12-29-2-1-3-30-14-16-32(33)37(31)36(29)30/h1-22H.
What are the key properties of 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile?
4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 534.62 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 130264844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).