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4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole

C40H38F2N2 — CID 161043516

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole
SMILESCC(C)Cc1ccc(C2=NC(C3=C(c4ccc(F)cc4)CC(c4ccc(CC(C)C)cc4)=N3)=C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C40H38F2N2/c1-25(2)21-27-5-9-31(10-6-27)37-23-35(29-13-17-33(41)18-14-29)39(43-37)40-36(30-15-19-34(42)20-16-30)24-38(44-40)32-11-7-28(8-12-32)22-26(3)4/h5-20,25-26H,21-24H2,1-4H3
InChIKeyWSVOSTHDJXAGSQ-UHFFFAOYSA-N
MW584.75 g/mol
LogP10.27
Rot. Bonds9

About 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole

4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole (PubChem CID 161043516) has the molecular formula C40H38F2N2 and a molecular weight of 584.75 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole
PubChem CID161043516
Molecular FormulaC40H38F2N2
Molecular Weight584.75 g/mol
Exact Mass584.30
IUPAC Name4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole
SMILESCC(C)Cc1ccc(C2=NC(C3=C(c4ccc(F)cc4)CC(c4ccc(CC(C)C)cc4)=N3)=C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C40H38F2N2/c1-25(2)21-27-5-9-31(10-6-27)37-23-35(29-13-17-33(41)18-14-29)39(43-37)40-36(30-15-19-34(42)20-16-30)24-38(44-40)32-11-7-28(8-12-32)22-26(3)4/h5-20,25-26H,21-24H2,1-4H3
InChIKeyWSVOSTHDJXAGSQ-UHFFFAOYSA-N
XLogP10.27
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole?
The IUPAC name of 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole (CID 161043516) is 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole?
The canonical SMILES for 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole is CC(C)Cc1ccc(C2=NC(C3=C(c4ccc(F)cc4)CC(c4ccc(CC(C)C)cc4)=N3)=C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole?
The InChIKey is WSVOSTHDJXAGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N2/c1-25(2)21-27-5-9-31(10-6-27)37-23-35(29-13-17-33(41)18-14-29)39(43-37)40-36(30-15-19-34(42)20-16-30)24-38(44-40)32-11-7-28(8-12-32)22-26(3)4/h5-20,25-26H,21-24H2,1-4H3.
What are the key properties of 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole?
4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole has a molecular weight of 584.75 g/mol, XLogP of 10.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole is sourced from PubChem (CID 161043516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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