4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile

C44H24N6 — CID 140769007

About 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile

4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 140769007) has the molecular formula C44H24N6 and a molecular weight of 636.72 g/mol. Its IUPAC name is 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile
• PubChem CID: 140769007
• Molecular Formula: C44H24N6
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.21
• IUPAC Name: 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccnc(C#N)c5)n4)c4c5ccccc5c5ccccc5c34)n2)ccn1
• InChI: InChI=1S/C44H24N6/c1-46-40-25-28(21-23-48-40)37-17-9-19-39(50-37)42-35-15-7-6-14-34(35)41(38-18-8-16-36(49-38)27-20-22-47-29(24-27)26-45)43-32-12-4-2-10-30(32)31-11-3-5-13-33(31)44(42)43/h2-25H
• InChIKey: AZGQRXMLBGLPTH-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	10.97
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile (CID 140769007) is 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccnc(C#N)c5)n4)c4c5ccccc5c5ccccc5c34)n2)ccn1.

What is the InChIKey of 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The InChIKey is AZGQRXMLBGLPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6/c1-46-40-25-28(21-23-48-40)37-17-9-19-39(50-37)42-35-15-7-6-14-34(35)41(38-18-8-16-36(49-38)27-20-22-47-29(24-27)26-45)43-32-12-4-2-10-30(32)31-11-3-5-13-33(31)44(42)43/h2-25H.

What are the key properties of 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile?

4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 636.72 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140769007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).