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

C32H18N4 — CID 140769129

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

5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile (PubChem CID 140769129) has the molecular formula C32H18N4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile
• PubChem CID: 140769129
• Molecular Formula: C32H18N4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.15
• IUPAC Name: 5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2ccc(-c3ccc(-c4cncc(C#N)c4)c4ccccc34)c3ccccc23)c1
• InChI: InChI=1S/C32H18N4/c1-34-24-15-23(19-36-20-24)26-11-13-32(30-9-5-3-7-28(26)30)31-12-10-25(27-6-2-4-8-29(27)31)22-14-21(16-33)17-35-18-22/h2-15,17-20H
• InChIKey: ICVGAXAZCAVMHC-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	8.21
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-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile (CID 140769129) is 5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2ccc(-c3ccc(-c4cncc(C#N)c4)c4ccccc34)c3ccccc23)c1.

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

The InChIKey is ICVGAXAZCAVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4/c1-34-24-15-23(19-36-20-24)26-11-13-32(30-9-5-3-7-28(26)30)31-12-10-25(27-6-2-4-8-29(27)31)22-14-21(16-33)17-35-18-22/h2-15,17-20H.

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

5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 8.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(5-isocyano-3-pyridinyl)naphthalen-1-yl]naphthalen-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 140769129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).