4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine

C39H35N3O — CID 140716395

About 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine

4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine (PubChem CID 140716395) has the molecular formula C39H35N3O and a molecular weight of 561.73 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
• PubChem CID: 140716395
• Molecular Formula: C39H35N3O
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.28
• IUPAC Name: 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
• SMILES: Cc1cc(C)n(-c2cccc(Oc3cccc(C4(c5cc(C(C)(C)C)ccn5)c5ccccc5-c5ccccc54)c3)c2)n1
• InChI: InChI=1S/C39H35N3O/c1-26-22-27(2)42(41-26)30-13-11-15-32(25-30)43-31-14-10-12-29(23-31)39(37-24-28(20-21-40-37)38(3,4)5)35-18-8-6-16-33(35)34-17-7-9-19-36(34)39/h6-25H,1-5H3
• InChIKey: SWTMOBDMVPOKHQ-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine?

The IUPAC name of 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine (CID 140716395) is 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine.

What is the SMILES notation for 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine?

The canonical SMILES for 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine is Cc1cc(C)n(-c2cccc(Oc3cccc(C4(c5cc(C(C)(C)C)ccn5)c5ccccc5-c5ccccc54)c3)c2)n1.

What is the InChIKey of 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine?

The InChIKey is SWTMOBDMVPOKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O/c1-26-22-27(2)42(41-26)30-13-11-15-32(25-30)43-31-14-10-12-29(23-31)39(37-24-28(20-21-40-37)38(3,4)5)35-18-8-6-16-33(35)34-17-7-9-19-36(34)39/h6-25H,1-5H3.

What are the key properties of 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine?

4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine has a molecular weight of 561.73 g/mol, XLogP of 9.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine is sourced from PubChem (CID 140716395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).