5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile

C39H21N9 — CID 140769431

About 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile

5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 140769431) has the molecular formula C39H21N9 and a molecular weight of 615.66 g/mol. Its IUPAC name is 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
• PubChem CID: 140769431
• Molecular Formula: C39H21N9
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.19
• IUPAC Name: 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc(C#N)nc5)c4)nc(-c4cccc(-c5ccc(C#N)nc5)c4)n3)c2)cn1
• InChI: InChI=1S/C39H21N9/c1-42-36-16-13-33(24-45-36)27-7-4-10-30(19-27)39-47-37(28-8-2-5-25(17-28)31-11-14-34(20-40)43-22-31)46-38(48-39)29-9-3-6-26(18-29)32-12-15-35(21-41)44-23-32/h2-19,22-24H
• InChIKey: IEROOCMTJBHEPJ-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-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile (CID 140769431) is 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile is [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc(C#N)nc5)c4)nc(-c4cccc(-c5ccc(C#N)nc5)c4)n3)c2)cn1.

What is the InChIKey of 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?

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

What are the key properties of 5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?

5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-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-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140769431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).