1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine

C39H30FNOS — CID 58274175

IUPAC1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESFc1ccccc1C1(c2ccc(N3CCCC3)cc2)C=Cc2c(cc(-c3ccc(-c4ccccc4)s3)c3ccccc23)O1
InChIInChI=1S/C39H30FNOS/c40-35-15-7-6-14-34(35)39(28-16-18-29(19-17-28)41-24-8-9-25-41)23-22-32-30-12-4-5-13-31(30)33(26-36(32)42-39)38-21-20-37(43-38)27-10-2-1-3-11-27/h1-7,10-23,26H,8-9,24-25H2
InChIKeyZMQBFFZKLQXHPZ-UHFFFAOYSA-N
MW579.74 g/mol
LogP10.32
Rot. Bonds5

About 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine

1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine (PubChem CID 58274175) has the molecular formula C39H30FNOS and a molecular weight of 579.74 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine
PubChem CID58274175
Molecular FormulaC39H30FNOS
Molecular Weight579.74 g/mol
Exact Mass579.20
IUPAC Name1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESFc1ccccc1C1(c2ccc(N3CCCC3)cc2)C=Cc2c(cc(-c3ccc(-c4ccccc4)s3)c3ccccc23)O1
InChIInChI=1S/C39H30FNOS/c40-35-15-7-6-14-34(35)39(28-16-18-29(19-17-28)41-24-8-9-25-41)23-22-32-30-12-4-5-13-31(30)33(26-36(32)42-39)38-21-20-37(43-38)27-10-2-1-3-11-27/h1-7,10-23,26H,8-9,24-25H2
InChIKeyZMQBFFZKLQXHPZ-UHFFFAOYSA-N
XLogP10.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine (CID 58274175) is 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine is Fc1ccccc1C1(c2ccc(N3CCCC3)cc2)C=Cc2c(cc(-c3ccc(-c4ccccc4)s3)c3ccccc23)O1.
What is the InChIKey of 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The InChIKey is ZMQBFFZKLQXHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30FNOS/c40-35-15-7-6-14-34(35)39(28-16-18-29(19-17-28)41-24-8-9-25-41)23-22-32-30-12-4-5-13-31(30)33(26-36(32)42-39)38-21-20-37(43-38)27-10-2-1-3-11-27/h1-7,10-23,26H,8-9,24-25H2.
What are the key properties of 1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine?
1-[4-[3-(2-fluorophenyl)-6-(5-phenylthiophen-2-yl)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-(5-phenylthiophen-2-yl)benzo[f]chromen-3-yl]phenyl]pyrrolidine is sourced from PubChem (CID 58274175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).