2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline

C36H20N2O — CID 171044322

About 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline

2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline (PubChem CID 171044322) has the molecular formula C36H20N2O and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline.

Molecular Properties

• Compound Name: 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline
• PubChem CID: 171044322
• Molecular Formula: C36H20N2O
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline
• SMILES: c1ccc(-c2nc3ccccc3nc2-c2cc3oc4cccc5c6cc7ccccc7cc6c(c2)c3c45)cc1
• InChI: InChI=1S/C36H20N2O/c1-2-9-21(10-3-1)35-36(38-30-15-7-6-14-29(30)37-35)24-19-28-27-18-23-12-5-4-11-22(23)17-26(27)25-13-8-16-31-33(25)34(28)32(20-24)39-31/h1-20H
• InChIKey: VZHXBEUFKLMWLB-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline?

The IUPAC name of 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline (CID 171044322) is 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline.

What is the SMILES notation for 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline?

The canonical SMILES for 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline is c1ccc(-c2nc3ccccc3nc2-c2cc3oc4cccc5c6cc7ccccc7cc6c(c2)c3c45)cc1.

What is the InChIKey of 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline?

The InChIKey is VZHXBEUFKLMWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2O/c1-2-9-21(10-3-1)35-36(38-30-15-7-6-14-29(30)37-35)24-19-28-27-18-23-12-5-4-11-22(23)17-26(27)25-13-8-16-31-33(25)34(28)32(20-24)39-31/h1-20H.

What are the key properties of 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline?

2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline has a molecular weight of 496.57 g/mol, XLogP of 9.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline is sourced from PubChem (CID 171044322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).