5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile

C34H20N4 — CID 140769516

About 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile

5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 140769516) has the molecular formula C34H20N4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 140769516
• Molecular Formula: C34H20N4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.17
• IUPAC Name: 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2cccc(-c3ccc(-c4cccc(-c5cncc(C#N)c5)c4)c4ccccc34)c2)c1
• InChI: InChI=1S/C34H20N4/c1-36-30-17-29(21-38-22-30)25-7-5-9-27(16-25)32-13-12-31(33-10-2-3-11-34(32)33)26-8-4-6-24(15-26)28-14-23(18-35)19-37-20-28/h2-17,19-22H
• InChIKey: USXPKLNSSNKFSR-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile (CID 140769516) is 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2cccc(-c3ccc(-c4cccc(-c5cncc(C#N)c5)c4)c4ccccc34)c2)c1.

What is the InChIKey of 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile?

The InChIKey is USXPKLNSSNKFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4/c1-36-30-17-29(21-38-22-30)25-7-5-9-27(16-25)32-13-12-31(33-10-2-3-11-34(32)33)26-8-4-6-24(15-26)28-14-23(18-35)19-37-20-28/h2-17,19-22H.

What are the key properties of 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile?

5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 484.56 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140769516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).