4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine

C56H33NOS2 — CID 129272093

About 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine

4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 129272093) has the molecular formula C56H33NOS2 and a molecular weight of 800.02 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine
• PubChem CID: 129272093
• Molecular Formula: C56H33NOS2
• Molecular Weight: 800.02 g/mol
• Exact Mass: 799.20
• IUPAC Name: 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine
• SMILES: Cc1c(-c2cccc3ccccc23)sc2ccc(-c3ccc4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)c6sc7ccccc7c6n5)c5ccccc5c4c3)cc12
• InChI: InChI=1S/C56H33NOS2/c1-32-44-27-35(24-26-53(44)59-55(32)42-18-10-12-33-11-2-3-13-38(33)42)34-21-22-36-29-47(40-15-5-4-14-39(40)45(36)28-34)49-31-46(56-54(57-49)43-17-7-9-20-52(43)60-56)37-23-25-51-48(30-37)41-16-6-8-19-50(41)58-51/h2-31H,1H3
• InChIKey: SRDVVQKIUFMSHE-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 26.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.02
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine?

The IUPAC name of 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine (CID 129272093) is 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine.

What is the SMILES notation for 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine?

The canonical SMILES for 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine is Cc1c(-c2cccc3ccccc23)sc2ccc(-c3ccc4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)c6sc7ccccc7c6n5)c5ccccc5c4c3)cc12.

What is the InChIKey of 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine?

The InChIKey is SRDVVQKIUFMSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33NOS2/c1-32-44-27-35(24-26-53(44)59-55(32)42-18-10-12-33-11-2-3-13-38(33)42)34-21-22-36-29-47(40-15-5-4-14-39(40)45(36)28-34)49-31-46(56-54(57-49)43-17-7-9-20-52(43)60-56)37-23-25-51-48(30-37)41-16-6-8-19-50(41)58-51/h2-31H,1H3.

What are the key properties of 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine?

4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 800.02 g/mol, XLogP of 17.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 129272093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).