4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile

C36H20N6 — CID 140768916

About 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile

4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 140768916) has the molecular formula C36H20N6 and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile
• PubChem CID: 140768916
• Molecular Formula: C36H20N6
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.17
• IUPAC Name: 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile
• SMILES: [C-]#[N+]c1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccnc(C#N)c5)nc4)c4ccccc34)cn2)c1
• InChI: InChI=1S/C36H20N6/c1-38-26-15-17-40-34(19-26)33-13-11-25(22-42-33)36-30-8-4-2-6-28(30)35(29-7-3-5-9-31(29)36)24-10-12-32(41-21-24)23-14-16-39-27(18-23)20-37/h2-19,21-22H
• InChIKey: BMDJLYMCLWOYKX-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 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile (CID 140768916) is 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile is [C-]#[N+]c1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccnc(C#N)c5)nc4)c4ccccc34)cn2)c1.

What is the InChIKey of 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?

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

What are the key properties of 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?

4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-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 4-[5-[10-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140768916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).