3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile

C40H22N4 — CID 126542272

IUPAC3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1-c1ccc(-c2cc3ccc4cc(-c5ccc(-c6cnccc6C#N)cc5)cc5ccc(c2)c3c45)cc1
InChIInChI=1S/C40H22N4/c41-21-33-13-15-43-23-37(33)27-5-1-25(2-6-27)35-17-29-9-11-31-19-36(20-32-12-10-30(18-35)39(29)40(31)32)26-3-7-28(8-4-26)38-24-44-16-14-34(38)22-42/h1-20,23-24H
InChIKeyJASFZQSNNKSRNM-UHFFFAOYSA-N
MW558.64 g/mol
LogP9.79
Rot. Bonds4

About 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile

3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 126542272) has the molecular formula C40H22N4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile
PubChem CID126542272
Molecular FormulaC40H22N4
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1-c1ccc(-c2cc3ccc4cc(-c5ccc(-c6cnccc6C#N)cc5)cc5ccc(c2)c3c45)cc1
InChIInChI=1S/C40H22N4/c41-21-33-13-15-43-23-37(33)27-5-1-25(2-6-27)35-17-29-9-11-31-19-36(20-32-12-10-30(18-35)39(29)40(31)32)26-3-7-28(8-4-26)38-24-44-16-14-34(38)22-42/h1-20,23-24H
InChIKeyJASFZQSNNKSRNM-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

CID 11845485
CID 11845485
CID 459770
CID 459770
CID 25034343
CID 25034343
CID 5758582
CID 5758582
CID 11601068
CID 11601068
CID 25033735
CID 25033735
CID 25130517
CID 25130517
CID 6445245
CID 6445245
CID 5475238
CID 5475238
CID 25033726
CID 25033726
CID 25033809
CID 25033809
CID 11687499
CID 11687499

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile (CID 126542272) is 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile is N#Cc1ccncc1-c1ccc(-c2cc3ccc4cc(-c5ccc(-c6cnccc6C#N)cc5)cc5ccc(c2)c3c45)cc1.
What is the InChIKey of 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is JASFZQSNNKSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4/c41-21-33-13-15-43-23-37(33)27-5-1-25(2-6-27)35-17-29-9-11-31-19-36(20-32-12-10-30(18-35)39(29)40(31)32)26-3-7-28(8-4-26)38-24-44-16-14-34(38)22-42/h1-20,23-24H.
What are the key properties of 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile?
3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-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 3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 126542272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).