4-(2-pyren-1-ylethynyl)benzonitrile

C25H13N — CID 53231628

IUPAC4-(2-pyren-1-ylethynyl)benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C25H13N/c26-16-18-6-4-17(5-7-18)8-9-19-10-11-22-13-12-20-2-1-3-21-14-15-23(19)25(22)24(20)21/h1-7,10-15H
InChIKeyATZQJOHRDPELSB-UHFFFAOYSA-N
MW327.39 g/mol
LogP5.86
Rot. Bonds

About 4-(2-pyren-1-ylethynyl)benzonitrile

4-(2-pyren-1-ylethynyl)benzonitrile (PubChem CID 53231628) has the molecular formula C25H13N and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-(2-pyren-1-ylethynyl)benzonitrile.

Molecular Properties

Compound Name4-(2-pyren-1-ylethynyl)benzonitrile
PubChem CID53231628
Molecular FormulaC25H13N
Molecular Weight327.39 g/mol
Exact Mass327.10
IUPAC Name4-(2-pyren-1-ylethynyl)benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C25H13N/c26-16-18-6-4-17(5-7-18)8-9-19-10-11-22-13-12-20-2-1-3-21-14-15-23(19)25(22)24(20)21/h1-7,10-15H
InChIKeyATZQJOHRDPELSB-UHFFFAOYSA-N
XLogP5.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.39
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544
1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
CID 87669924
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
CID 132518706
1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
CID 102133431
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453
4-(2-pyren-4-ylethynyl)pyrene
CID 86240868
1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene
CID 71445132
N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline
CID 163198843
1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one
CID 177419801
pyrene-1,2-dicarbonitrile
CID 118251571
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyren-1-ylethynyl)benzonitrile?
The IUPAC name of 4-(2-pyren-1-ylethynyl)benzonitrile (CID 53231628) is 4-(2-pyren-1-ylethynyl)benzonitrile.
What is the SMILES notation for 4-(2-pyren-1-ylethynyl)benzonitrile?
The canonical SMILES for 4-(2-pyren-1-ylethynyl)benzonitrile is N#Cc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 4-(2-pyren-1-ylethynyl)benzonitrile?
The InChIKey is ATZQJOHRDPELSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13N/c26-16-18-6-4-17(5-7-18)8-9-19-10-11-22-13-12-20-2-1-3-21-14-15-23(19)25(22)24(20)21/h1-7,10-15H.
What are the key properties of 4-(2-pyren-1-ylethynyl)benzonitrile?
4-(2-pyren-1-ylethynyl)benzonitrile has a molecular weight of 327.39 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyren-1-ylethynyl)benzonitrile is sourced from PubChem (CID 53231628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).