1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine

C39H30FNOS — CID 68964661

About 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine

1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine (PubChem CID 68964661) has the molecular formula C39H30FNOS and a molecular weight of 579.74 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine
• PubChem CID: 68964661
• Molecular Formula: C39H30FNOS
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.20
• IUPAC Name: 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine
• SMILES: Fc1ccccc1C1(c2ccc(N3CCCC3)cc2)C=Cc2c(cc(-c3ccc(-c4cccs4)cc3)c3ccccc23)O1
• InChI: InChI=1S/C39H30FNOS/c40-36-11-4-3-10-35(36)39(29-17-19-30(20-18-29)41-23-5-6-24-41)22-21-33-31-8-1-2-9-32(31)34(26-37(33)42-39)27-13-15-28(16-14-27)38-12-7-25-43-38/h1-4,7-22,25-26H,5-6,23-24H2
• InChIKey: LDYQNDOBQAOYLC-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine?

The IUPAC name of 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine (CID 68964661) is 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine.

What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine?

The canonical SMILES for 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine is Fc1ccccc1C1(c2ccc(N3CCCC3)cc2)C=Cc2c(cc(-c3ccc(-c4cccs4)cc3)c3ccccc23)O1.

What is the InChIKey of 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine?

The InChIKey is LDYQNDOBQAOYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30FNOS/c40-36-11-4-3-10-35(36)39(29-17-19-30(20-18-29)41-23-5-6-24-41)22-21-33-31-8-1-2-9-32(31)34(26-37(33)42-39)27-13-15-28(16-14-27)38-12-7-25-43-38/h1-4,7-22,25-26H,5-6,23-24H2.

What are the key properties of 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine?

1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine has a molecular weight of 579.74 g/mol, XLogP of 10.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2-fluorophenyl)-6-(4-thiophen-2-ylphenyl)benzo[f]chromen-3-yl]phenyl]pyrrolidine is sourced from PubChem (CID 68964661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).