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

C48H26OS — CID 170940345

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

10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (PubChem CID 170940345) has the molecular formula C48H26OS and a molecular weight of 650.80 g/mol. Its IUPAC name is 10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
• PubChem CID: 170940345
• Molecular Formula: C48H26OS
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.17
• IUPAC Name: 10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
• SMILES: c1ccc2c(c1)ccc1c2oc2c(-c3cccc4c3sc3c5ccccc5ccc43)ccc(-c3ccc4ccc5cccc6ccc3c4c56)c21
• InChI: InChI=1S/C48H26OS/c1-3-11-32-27(7-1)18-24-41-44-36(34-21-19-31-16-15-29-9-5-10-30-20-22-35(34)43(31)42(29)30)25-26-37(46(44)49-45(32)41)38-13-6-14-39-40-23-17-28-8-2-4-12-33(28)47(40)50-48(38)39/h1-26H
• InChIKey: WCQPXSVPWJUHPT-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (CID 170940345) is 10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is c1ccc2c(c1)ccc1c2oc2c(-c3cccc4c3sc3c5ccccc5ccc43)ccc(-c3ccc4ccc5cccc6ccc3c4c56)c21.

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

The InChIKey is WCQPXSVPWJUHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26OS/c1-3-11-32-27(7-1)18-24-41-44-36(34-21-19-31-16-15-29-9-5-10-30-20-22-35(34)43(31)42(29)30)25-26-37(46(44)49-45(32)41)38-13-6-14-39-40-23-17-28-8-2-4-12-33(28)47(40)50-48(38)39/h1-26H.

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

10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran has a molecular weight of 650.80 g/mol, XLogP of 14.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170940345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).