4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile

C50H28N6 — CID 126542258

About 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile

4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 126542258) has the molecular formula C50H28N6 and a molecular weight of 712.82 g/mol. Its IUPAC name is 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile
• PubChem CID: 126542258
• Molecular Formula: C50H28N6
• Molecular Weight: 712.82 g/mol
• Exact Mass: 712.24
• IUPAC Name: 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile
• SMILES: N#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cccc(-c6ccnc(C#N)c6)n5)c5ccccc45)c4ccccc34)n2)ccn1
• InChI: InChI=1S/C50H28N6/c51-29-33-27-31(23-25-53-33)43-19-9-21-45(55-43)47-35-11-1-5-15-39(35)49(40-16-6-2-12-36(40)47)50-41-17-7-3-13-37(41)48(38-14-4-8-18-42(38)50)46-22-10-20-44(56-46)32-24-26-54-34(28-32)30-52/h1-28H
• InChIKey: YPAGNZQGEFKLAN-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 99.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.82
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile (CID 126542258) is 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile is N#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cccc(-c6ccnc(C#N)c6)n5)c5ccccc45)c4ccccc34)n2)ccn1.

What is the InChIKey of 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The InChIKey is YPAGNZQGEFKLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6/c51-29-33-27-31(23-25-53-33)43-19-9-21-45(55-43)47-35-11-1-5-15-39(35)49(40-16-6-2-12-36(40)47)50-41-17-7-3-13-37(41)48(38-14-4-8-18-42(38)50)46-22-10-20-44(56-46)32-24-26-54-34(28-32)30-52/h1-28H.

What are the key properties of 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?

4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 712.82 g/mol, XLogP of 11.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 126542258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).