7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran

C48H26O — CID 170939990

About 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran

7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran (PubChem CID 170939990) has the molecular formula C48H26O and a molecular weight of 618.74 g/mol. Its IUPAC name is 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
• PubChem CID: 170939990
• Molecular Formula: C48H26O
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.20
• IUPAC Name: 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
• SMILES: c1ccc2c(c1)ccc1c2oc2c(-c3cc4ccc5cccc6ccc(c3)c4c56)ccc(-c3ccc4ccc5cccc6ccc3c4c56)c21
• InChI: InChI=1S/C48H26O/c1-2-10-36-27(5-1)17-22-41-46-40(38-20-18-32-12-11-30-8-4-9-31-19-21-39(38)45(32)43(30)31)24-23-37(48(46)49-47(36)41)35-25-33-15-13-28-6-3-7-29-14-16-34(26-35)44(33)42(28)29/h1-26H
• InChIKey: HBPYMWKBOXWJKD-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran (CID 170939990) is 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran?

The canonical SMILES for 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran is c1ccc2c(c1)ccc1c2oc2c(-c3cc4ccc5cccc6ccc(c3)c4c56)ccc(-c3ccc4ccc5cccc6ccc3c4c56)c21.

What is the InChIKey of 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran?

The InChIKey is HBPYMWKBOXWJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26O/c1-2-10-36-27(5-1)17-22-41-46-40(38-20-18-32-12-11-30-8-4-9-31-19-21-39(38)45(32)43(30)31)24-23-37(48(46)49-47(36)41)35-25-33-15-13-28-6-3-7-29-14-16-34(26-35)44(33)42(28)29/h1-26H.

What are the key properties of 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran?

7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran has a molecular weight of 618.74 g/mol, XLogP of 13.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170939990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).