5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile

C36H20N6 — CID 140769287

About 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile

5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 140769287) has the molecular formula C36H20N6 and a molecular weight of 536.60 g/mol. Its IUPAC name is 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile
• PubChem CID: 140769287
• Molecular Formula: C36H20N6
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.17
• IUPAC Name: 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5cncc(C#N)c5)n4)c4ccccc34)n2)c1
• InChI: InChI=1S/C36H20N6/c1-38-26-17-25(21-40-22-26)32-13-7-15-34(42-32)36-29-10-4-2-8-27(29)35(28-9-3-5-11-30(28)36)33-14-6-12-31(41-33)24-16-23(18-37)19-39-20-24/h2-17,19-22H
• InChIKey: YXQXVRBOXMAPFS-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile (CID 140769287) is 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5cncc(C#N)c5)n4)c4ccccc34)n2)c1.

What is the InChIKey of 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The InChIKey is YXQXVRBOXMAPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6/c1-38-26-17-25(21-40-22-26)32-13-7-15-34(42-32)36-29-10-4-2-8-27(29)35(28-9-3-5-11-30(28)36)33-14-6-12-31(41-33)24-16-23(18-37)19-39-20-24/h2-17,19-22H.

What are the key properties of 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile?

5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 536.60 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140769287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).