tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole

C116H97F3N12O — CID 159820079

About tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole

tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole (PubChem CID 159820079) has the molecular formula C116H97F3N12O and a molecular weight of 1732.13 g/mol. Its IUPAC name is tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole
• PubChem CID: 159820079
• Molecular Formula: C116H97F3N12O
• Molecular Weight: 1732.13 g/mol
• Exact Mass: 1730.79
• IUPAC Name: tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole
• SMILES: CC(C)Cc1ccc(C2=NC(c3ccc4nonc4c3)=C(c3ccncc3)C2)cc1.CC(C)Cc1ccc(C2=NC(c3ccccc3)=C(c3ccncc3)C2)cc1.Cc1ccc(C2=NC(c3ccc(F)cc3)=C(c3ccncc3)C2)cc1.Cc1ccc(C2=NC(c3ccc(F)cc3)=C(c3ccncc3)C2)cc1.Cc1ccc(C2=NC(c3ccc(F)cc3)=C(c3ccncc3)C2)cc1
• InChI: InChI=1S/C25H22N4O.C25H24N2.3C22H17FN2/c1-16(2)13-17-3-5-19(6-4-17)23-15-21(18-9-11-26-12-10-18)25(27-23)20-7-8-22-24(14-20)29-30-28-22;1-18(2)16-19-8-10-21(11-9-19)24-17-23(20-12-14-26-15-13-20)25(27-24)22-6-4-3-5-7-22;3*1-15-2-4-17(5-3-15)21-14-20(16-10-12-24-13-11-16)22(25-21)18-6-8-19(23)9-7-18/h3-12,14,16H,13,15H2,1-2H3;3-15,18H,16-17H2,1-2H3;3*2-13H,14H2,1H3
• InChIKey: NMCUEYUJGIDFJL-UHFFFAOYSA-N
• XLogP: 27.49
• TPSA: 165.17 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.13
LogP ≤ 5	27.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole?

The IUPAC name of tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole (CID 159820079) is tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole.

What is the SMILES notation for tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole?

The canonical SMILES for tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole is CC(C)Cc1ccc(C2=NC(c3ccc4nonc4c3)=C(c3ccncc3)C2)cc1.CC(C)Cc1ccc(C2=NC(c3ccccc3)=C(c3ccncc3)C2)cc1.Cc1ccc(C2=NC(c3ccc(F)cc3)=C(c3ccncc3)C2)cc1.Cc1ccc(C2=NC(c3ccc(F)cc3)=C(c3ccncc3)C2)cc1.Cc1ccc(C2=NC(c3ccc(F)cc3)=C(c3ccncc3)C2)cc1.

What is the InChIKey of tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole?

The InChIKey is NMCUEYUJGIDFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O.C25H24N2.3C22H17FN2/c1-16(2)13-17-3-5-19(6-4-17)23-15-21(18-9-11-26-12-10-18)25(27-23)20-7-8-22-24(14-20)29-30-28-22;1-18(2)16-19-8-10-21(11-9-19)24-17-23(20-12-14-26-15-13-20)25(27-24)22-6-4-3-5-7-22;3*1-15-2-4-17(5-3-15)21-14-20(16-10-12-24-13-11-16)22(25-21)18-6-8-19(23)9-7-18/h3-12,14,16H,13,15H2,1-2H3;3-15,18H,16-17H2,1-2H3;3*2-13H,14H2,1H3.

What are the key properties of tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole?

tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole has a molecular weight of 1732.13 g/mol, XLogP of 27.49, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 159820079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).