5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile

C25H17NO — CID 15204555

IUPAC5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile
SMILESCOc1ccc(Cc2c(C#N)c3cccc4ccc5cccc2c5c43)cc1
InChIInChI=1S/C25H17NO/c1-27-19-12-8-16(9-13-19)14-22-20-6-2-4-17-10-11-18-5-3-7-21(23(22)15-26)25(18)24(17)20/h2-13H,14H2,1H3
InChIKeyOFNMPXSVKFDRCW-UHFFFAOYSA-N
MW347.42 g/mol
LogP6.06
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile

5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile (PubChem CID 15204555) has the molecular formula C25H17NO and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile
PubChem CID15204555
Molecular FormulaC25H17NO
Molecular Weight347.42 g/mol
Exact Mass347.13
IUPAC Name5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile
SMILESCOc1ccc(Cc2c(C#N)c3cccc4ccc5cccc2c5c43)cc1
InChIInChI=1S/C25H17NO/c1-27-19-12-8-16(9-13-19)14-22-20-6-2-4-17-10-11-18-5-3-7-21(23(22)15-26)25(18)24(17)20/h2-13H,14H2,1H3
InChIKeyOFNMPXSVKFDRCW-UHFFFAOYSA-N
XLogP6.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile
CID 154278635
ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
CID 160793966
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile
CID 151292243
1,2-bis[(4-methoxyphenyl)methyl]anthracene
CID 174931223
1,2,3,4-tetrakis[(4-methoxyphenyl)methyl]benzene
CID 175327763
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile
CID 86573426
acetonitrile;1-[2-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-1-yl]-N,N-bis(4-methoxyphenyl)naphthalen-2-amine
CID 139103306
4-amino-2-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-5-carbonitrile
CID 116647095
methyl 4-(1,2-dicyanoperylen-3-yl)butanoate
CID 155195571
1,2,3,4-tetramethoxy-5-[(4-methoxyphenyl)methyl]-6-methylbenzene
CID 142654799

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile (CID 15204555) is 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile is COc1ccc(Cc2c(C#N)c3cccc4ccc5cccc2c5c43)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile?
The InChIKey is OFNMPXSVKFDRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO/c1-27-19-12-8-16(9-13-19)14-22-20-6-2-4-17-10-11-18-5-3-7-21(23(22)15-26)25(18)24(17)20/h2-13H,14H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile?
5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile is sourced from PubChem (CID 15204555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).