4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile

C44H27N3 — CID 90308102

About 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile

4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile (PubChem CID 90308102) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile
• PubChem CID: 90308102
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(-c3cc4ccc5cc(-c6ccccn6)cc6ccc(c3)c4c56)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C44H27N3/c45-28-29-11-19-38(20-12-29)47(42-10-5-7-31-6-1-2-8-40(31)42)39-21-17-30(18-22-39)36-24-32-13-15-34-26-37(41-9-3-4-23-46-41)27-35-16-14-33(25-36)43(32)44(34)35/h1-27H
• InChIKey: NQWXMQTXCSJLCS-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 39.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile?

The IUPAC name of 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile (CID 90308102) is 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile.

What is the SMILES notation for 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile?

The canonical SMILES for 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3cc4ccc5cc(-c6ccccn6)cc6ccc(c3)c4c56)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile?

The InChIKey is NQWXMQTXCSJLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c45-28-29-11-19-38(20-12-29)47(42-10-5-7-31-6-1-2-8-40(31)42)39-21-17-30(18-22-39)36-24-32-13-15-34-26-37(41-9-3-4-23-46-41)27-35-16-14-33(25-36)43(32)44(34)35/h1-27H.

What are the key properties of 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile?

4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile has a molecular weight of 597.72 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile is sourced from PubChem (CID 90308102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).