4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile

C28H16N2 — CID 118397762

IUPAC4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)ccn1
InChIInChI=1S/C28H16N2/c29-17-24-16-23(14-15-30-24)18-4-6-19(7-5-18)25-12-10-22-9-8-20-2-1-3-21-11-13-26(25)28(22)27(20)21/h1-16H
InChIKeyNCDPQGMGWUHXJF-UHFFFAOYSA-N
MW380.45 g/mol
LogP7.18
Rot. Bonds2

About 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile

4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile (PubChem CID 118397762) has the molecular formula C28H16N2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile
PubChem CID118397762
Molecular FormulaC28H16N2
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)ccn1
InChIInChI=1S/C28H16N2/c29-17-24-16-23(14-15-30-24)18-4-6-19(7-5-18)25-12-10-22-9-8-20-2-1-3-21-11-13-26(25)28(22)27(20)21/h1-16H
InChIKeyNCDPQGMGWUHXJF-UHFFFAOYSA-N
XLogP7.18
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]pyridine-2-carbonitrile
CID 118397235
2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile
CID 126542243
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130264844
4-(4-pyren-1-ylphenyl)-2,6-dipyridin-2-ylpyridine
CID 175635810
4-[4-(7,7-diphenylbenzo[g]fluoren-9-yl)phenyl]pyridine-2-carbonitrile
CID 118398099
4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 166685234
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
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 130264404
1-[2-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(3-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 161348592

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile (CID 118397762) is 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile is N#Cc1cc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)ccn1.
What is the InChIKey of 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile?
The InChIKey is NCDPQGMGWUHXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2/c29-17-24-16-23(14-15-30-24)18-4-6-19(7-5-18)25-12-10-22-9-8-20-2-1-3-21-11-13-26(25)28(22)27(20)21/h1-16H.
What are the key properties of 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile?
4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile is sourced from PubChem (CID 118397762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).