2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine

C37H28N4 — CID 144734381

About 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine

2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine (PubChem CID 144734381) has the molecular formula C37H28N4 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine.

Molecular Properties

• Compound Name: 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine
• PubChem CID: 144734381
• Molecular Formula: C37H28N4
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine
• SMILES: Cc1ccc(C2=NC=C(c3c4ccccc4c(-c4ccc(-c5ccc(C)nc5)nc4)c4ccccc34)C=CC2)cn1
• InChI: InChI=1S/C37H28N4/c1-24-14-16-26(20-38-24)34-13-7-8-28(22-40-34)36-30-9-3-5-11-32(30)37(33-12-6-4-10-31(33)36)29-18-19-35(41-23-29)27-17-15-25(2)39-21-27/h3-12,14-23H,13H2,1-2H3
• InChIKey: KNMXORDLKAEEKD-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 51.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine?

The IUPAC name of 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine (CID 144734381) is 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine.

What is the SMILES notation for 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine?

The canonical SMILES for 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine is Cc1ccc(C2=NC=C(c3c4ccccc4c(-c4ccc(-c5ccc(C)nc5)nc4)c4ccccc34)C=CC2)cn1.

What is the InChIKey of 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine?

The InChIKey is KNMXORDLKAEEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4/c1-24-14-16-26(20-38-24)34-13-7-8-28(22-40-34)36-30-9-3-5-11-32(30)37(33-12-6-4-10-31(33)36)29-18-19-35(41-23-29)27-17-15-25(2)39-21-27/h3-12,14-23H,13H2,1-2H3.

What are the key properties of 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine?

2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine has a molecular weight of 528.66 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-3-pyridinyl)-6-[10-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]anthracen-9-yl]-3H-azepine is sourced from PubChem (CID 144734381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).