4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran

C43H26OS — CID 163667165

About 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran

4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran (PubChem CID 163667165) has the molecular formula C43H26OS and a molecular weight of 590.75 g/mol. Its IUPAC name is 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran
• PubChem CID: 163667165
• Molecular Formula: C43H26OS
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.17
• IUPAC Name: 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran
• SMILES: Cc1ccc2c(-c3cccc4c3oc3ccccc34)c3ccccc3c(-c3ccc4sc5cc6ccccc6cc5c4c3)c2c1
• InChI: InChI=1S/C43H26OS/c1-25-17-19-32-37(21-25)41(28-18-20-39-35(23-28)36-22-26-9-2-3-10-27(26)24-40(36)45-39)30-12-4-5-13-31(30)42(32)34-15-8-14-33-29-11-6-7-16-38(29)44-43(33)34/h2-24H,1H3
• InChIKey: IZLSTVOEEHMBGK-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran?

The IUPAC name of 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran (CID 163667165) is 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran.

What is the SMILES notation for 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran?

The canonical SMILES for 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran is Cc1ccc2c(-c3cccc4c3oc3ccccc34)c3ccccc3c(-c3ccc4sc5cc6ccccc6cc5c4c3)c2c1.

What is the InChIKey of 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran?

The InChIKey is IZLSTVOEEHMBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26OS/c1-25-17-19-32-37(21-25)41(28-18-20-39-35(23-28)36-22-26-9-2-3-10-27(26)24-40(36)45-39)30-12-4-5-13-31(30)42(32)34-15-8-14-33-29-11-6-7-16-38(29)44-43(33)34/h2-24H,1H3.

What are the key properties of 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran?

4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran has a molecular weight of 590.75 g/mol, XLogP of 13.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 163667165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).