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

C46H42FNO — CID 59439838

IUPAC1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESCCCCCc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(N5CCCC5)cc3)(c3ccccc3F)O4)cc2)cc1
InChIInChI=1S/C46H42FNO/c1-2-3-4-11-33-16-18-34(19-17-33)35-20-22-36(23-21-35)42-32-45-41(39-12-5-6-13-40(39)42)28-29-46(49-45,43-14-7-8-15-44(43)47)37-24-26-38(27-25-37)48-30-9-10-31-48/h5-8,12-29,32H,2-4,9-11,30-31H2,1H3
InChIKeyAPYJPLAAACNGBY-UHFFFAOYSA-N
MW643.85 g/mol
LogP12.00
Rot. Bonds9

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

1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine (PubChem CID 59439838) has the molecular formula C46H42FNO and a molecular weight of 643.85 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine
PubChem CID59439838
Molecular FormulaC46H42FNO
Molecular Weight643.85 g/mol
Exact Mass643.33
IUPAC Name1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESCCCCCc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(N5CCCC5)cc3)(c3ccccc3F)O4)cc2)cc1
InChIInChI=1S/C46H42FNO/c1-2-3-4-11-33-16-18-34(19-17-33)35-20-22-36(23-21-35)42-32-45-41(39-12-5-6-13-40(39)42)28-29-46(49-45,43-14-7-8-15-44(43)47)37-24-26-38(27-25-37)48-30-9-10-31-48/h5-8,12-29,32H,2-4,9-11,30-31H2,1H3
InChIKeyAPYJPLAAACNGBY-UHFFFAOYSA-N
XLogP12.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine
CID 59439836
4-[3-[(3R)-3-(2-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine
CID 21305843
1-(4-pentylphenyl)pyrrolidine
CID 168512151
3-(2-fluorophenyl)-3-(4-methoxyphenyl)benzo[f]chromene
CID 3104875
21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine
CID 153408481
1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane
CID 69137892
[4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate
CID 87229325
1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine
CID 143638990
methyl 2-(2-fluorophenyl)-9-methoxy-6-methyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 22895158
3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine
CID 22277973
1-[4-[18-fluoro-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 58184610
5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde
CID 135383363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine (CID 59439838) is 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine is CCCCCc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(N5CCCC5)cc3)(c3ccccc3F)O4)cc2)cc1.
What is the InChIKey of 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The InChIKey is APYJPLAAACNGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42FNO/c1-2-3-4-11-33-16-18-34(19-17-33)35-20-22-36(23-21-35)42-32-45-41(39-12-5-6-13-40(39)42)28-29-46(49-45,43-14-7-8-15-44(43)47)37-24-26-38(27-25-37)48-30-9-10-31-48/h5-8,12-29,32H,2-4,9-11,30-31H2,1H3.
What are the key properties of 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine?
1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine has a molecular weight of 643.85 g/mol, XLogP of 12.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-fluorophenyl)-6-[4-(4-pentylphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine is sourced from PubChem (CID 59439838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).