5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile

C39H21N9 — CID 140769223

About 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile

5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 140769223) has the molecular formula C39H21N9 and a molecular weight of 615.66 g/mol. Its IUPAC name is 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile
• PubChem CID: 140769223
• Molecular Formula: C39H21N9
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.19
• IUPAC Name: 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2ccc(-c3cc(-c4ccc(-c5cncc(C#N)c5)nc4)cc(-c4ccc(-c5cncc(C#N)c5)nc4)c3)cn2)c1
• InChI: InChI=1S/C39H21N9/c1-42-36-13-35(20-45-24-36)39-7-4-29(23-48-39)32-11-30(27-2-5-37(46-21-27)33-8-25(14-40)16-43-18-33)10-31(12-32)28-3-6-38(47-22-28)34-9-26(15-41)17-44-19-34/h2-13,16-24H
• InChIKey: HOPKSPHODIAUTK-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 129.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile (CID 140769223) is 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2ccc(-c3cc(-c4ccc(-c5cncc(C#N)c5)nc4)cc(-c4ccc(-c5cncc(C#N)c5)nc4)c3)cn2)c1.

What is the InChIKey of 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile?

The InChIKey is HOPKSPHODIAUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N9/c1-42-36-13-35(20-45-24-36)39-7-4-29(23-48-39)32-11-30(27-2-5-37(46-21-27)33-8-25(14-40)16-43-18-33)10-31(12-32)28-3-6-38(47-22-28)34-9-26(15-41)17-44-19-34/h2-13,16-24H.

What are the key properties of 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile?

5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 615.66 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]-5-[6-(5-isocyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140769223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).