4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile

C28H14N4 — CID 140769354

About 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile

4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile (PubChem CID 140769354) has the molecular formula C28H14N4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
• PubChem CID: 140769354
• Molecular Formula: C28H14N4
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.12
• IUPAC Name: 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc3ccc4cc(-c5ccnc(C#N)c5)cc5ccc(c2)c3c45)ccn1
• InChI: InChI=1S/C28H14N4/c1-30-26-15-18(7-9-32-26)24-12-21-4-2-19-10-23(17-6-8-31-25(14-17)16-29)11-20-3-5-22(13-24)28(21)27(19)20/h2-15H
• InChIKey: VAPBRHVOBZEIQZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile?

The IUPAC name of 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile (CID 140769354) is 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2cc3ccc4cc(-c5ccnc(C#N)c5)cc5ccc(c2)c3c45)ccn1.

What is the InChIKey of 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile?

The InChIKey is VAPBRHVOBZEIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4/c1-30-26-15-18(7-9-32-26)24-12-21-4-2-19-10-23(17-6-8-31-25(14-17)16-29)11-20-3-5-22(13-24)28(21)27(19)20/h2-15H.

What are the key properties of 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile?

4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile has a molecular weight of 406.45 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 140769354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).