2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole

C47H36N2O — CID 58471983

About 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole

2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole (PubChem CID 58471983) has the molecular formula C47H36N2O and a molecular weight of 644.82 g/mol. Its IUPAC name is 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole
• PubChem CID: 58471983
• Molecular Formula: C47H36N2O
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.28
• IUPAC Name: 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole
• SMILES: CC(C)Cc1ccc(C2(c3cccc(-c4ccc(-c5nnc(-c6cccc7ccccc67)o5)cc4)c3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C47H36N2O/c1-31(2)29-32-21-27-37(28-22-32)47(43-19-7-5-16-40(43)41-17-6-8-20-44(41)47)38-14-9-13-36(30-38)33-23-25-35(26-24-33)45-48-49-46(50-45)42-18-10-12-34-11-3-4-15-39(34)42/h3-28,30-31H,29H2,1-2H3
• InChIKey: BGPZBPNYTNCWGQ-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole?

The IUPAC name of 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole (CID 58471983) is 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole is CC(C)Cc1ccc(C2(c3cccc(-c4ccc(-c5nnc(-c6cccc7ccccc67)o5)cc4)c3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole?

The InChIKey is BGPZBPNYTNCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2O/c1-31(2)29-32-21-27-37(28-22-32)47(43-19-7-5-16-40(43)41-17-6-8-20-44(41)47)38-14-9-13-36(30-38)33-23-25-35(26-24-33)45-48-49-46(50-45)42-18-10-12-34-11-3-4-15-39(34)42/h3-28,30-31H,29H2,1-2H3.

What are the key properties of 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole?

2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole has a molecular weight of 644.82 g/mol, XLogP of 11.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole is sourced from PubChem (CID 58471983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).