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

C44H26N4 — CID 140768910

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

5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 140768910) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 140768910
• Molecular Formula: C44H26N4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.22
• IUPAC Name: 5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2cccc(-c3ccc(-c4ccc(-c5cccc(-c6cncc(C#N)c6)c5)c5ccccc45)c4ccccc34)c2)c1
• InChI: InChI=1S/C44H26N4/c1-46-36-23-35(27-48-28-36)31-9-7-11-33(22-31)38-17-19-44(42-15-5-3-13-40(38)42)43-18-16-37(39-12-2-4-14-41(39)43)32-10-6-8-30(21-32)34-20-29(24-45)25-47-26-34/h2-23,25-28H
• InChIKey: ZBIONFDMVOLDKG-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	11.54
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-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile (CID 140768910) is 5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2cccc(-c3ccc(-c4ccc(-c5cccc(-c6cncc(C#N)c6)c5)c5ccccc45)c4ccccc34)c2)c1.

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

The InChIKey is ZBIONFDMVOLDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-36-23-35(27-48-28-36)31-9-7-11-33(22-31)38-17-19-44(42-15-5-3-13-40(38)42)43-18-16-37(39-12-2-4-14-41(39)43)32-10-6-8-30(21-32)34-20-29(24-45)25-47-26-34/h2-23,25-28H.

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

5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 610.72 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[3-(5-isocyano-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140768910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).