4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile

C40H22N4 — CID 118397821

IUPAC4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccnc(C#N)c4)c4ccccc34)c3ccccc23)ccn1
InChIInChI=1S/C40H22N4/c41-23-27-21-25(17-19-43-27)37-29-9-1-5-13-33(29)39(34-14-6-2-10-30(34)37)40-35-15-7-3-11-31(35)38(32-12-4-8-16-36(32)40)26-18-20-44-28(22-26)24-42/h1-22H
InChIKeyKQEYZFJMYYOPOG-UHFFFAOYSA-N
MW558.64 g/mol
LogP9.83
Rot. Bonds3

About 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile

4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile (PubChem CID 118397821) has the molecular formula C40H22N4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile
PubChem CID118397821
Molecular FormulaC40H22N4
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccnc(C#N)c4)c4ccccc34)c3ccccc23)ccn1
InChIInChI=1S/C40H22N4/c41-23-27-21-25(17-19-43-27)37-29-9-1-5-13-33(29)39(34-14-6-2-10-30(34)37)40-35-15-7-3-11-31(35)38(32-12-4-8-16-36(32)40)26-18-20-44-28(22-26)24-42/h1-22H
InChIKeyKQEYZFJMYYOPOG-UHFFFAOYSA-N
XLogP9.83
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile (CID 118397821) is 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile is N#Cc1cc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccnc(C#N)c4)c4ccccc34)c3ccccc23)ccn1.
What is the InChIKey of 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile?
The InChIKey is KQEYZFJMYYOPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4/c41-23-27-21-25(17-19-43-27)37-29-9-1-5-13-33(29)39(34-14-6-2-10-30(34)37)40-35-15-7-3-11-31(35)38(32-12-4-8-16-36(32)40)26-18-20-44-28(22-26)24-42/h1-22H.
What are the key properties of 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile?
4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile has a molecular weight of 558.64 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118397821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).