2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile

C40H22N4 — CID 126542243

IUPAC2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cc(C#N)ccn7)cc6)ccc6ccc3c4c65)cc2)c1
InChIInChI=1S/C40H22N4/c41-23-25-17-19-43-37(21-25)29-5-1-27(2-6-29)33-13-9-31-12-16-36-34(14-10-32-11-15-35(33)39(31)40(32)36)28-3-7-30(8-4-28)38-22-26(24-42)18-20-44-38/h1-22H
InChIKeyNPBGTWCVMHGRQA-UHFFFAOYSA-N
MW558.64 g/mol
LogP9.79
Rot. Bonds4

About 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile

2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 126542243) has the molecular formula C40H22N4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile
PubChem CID126542243
Molecular FormulaC40H22N4
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cc(C#N)ccn7)cc6)ccc6ccc3c4c65)cc2)c1
InChIInChI=1S/C40H22N4/c41-23-25-17-19-43-37(21-25)29-5-1-27(2-6-29)33-13-9-31-12-16-36-34(14-10-32-11-15-35(33)39(31)40(32)36)28-3-7-30(8-4-28)38-22-26(24-42)18-20-44-38/h1-22H
InChIKeyNPBGTWCVMHGRQA-UHFFFAOYSA-N
XLogP9.79
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 59.79
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

2-[7-(4-cyano-2-pyridinyl)pyren-2-yl]pyridine-4-carbonitrile
CID 118398062
2-pyren-2-ylpyridine-4-carbonitrile
CID 118397173
2-pyridin-4-ylpyridine-4-carbonitrile
CID 46315387
2-[2-(4-chlorophenyl)-4-pyridinyl]pyridine-4-carbonitrile
CID 162406878
4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile
CID 118397762
2-(4-propan-2-ylphenyl)pyridine-4-carbonitrile
CID 117001817
2-[4-[10-[4-(4-cyano-2-pyridinyl)phenyl]-3-phenylanthracen-9-yl]phenyl]pyridine-4-carbonitrile
CID 126541941
2-[4-(1H-pyrazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 56700738
4-[2-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130264844
2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile
CID 118397170
2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile
CID 126542641
2-(4-propan-2-yloxyphenyl)pyridine-4-carbonitrile
CID 117001819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile (CID 126542243) is 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile is N#Cc1ccnc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cc(C#N)ccn7)cc6)ccc6ccc3c4c65)cc2)c1.
What is the InChIKey of 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is NPBGTWCVMHGRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4/c41-23-25-17-19-43-37(21-25)29-5-1-27(2-6-29)33-13-9-31-12-16-36-34(14-10-32-11-15-35(33)39(31)40(32)36)28-3-7-30(8-4-28)38-22-26(24-42)18-20-44-38/h1-22H.
What are the key properties of 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile?
2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 558.64 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(4-cyano-2-pyridinyl)phenyl]pyren-1-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 126542243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).