2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine

C31H31ClF2N2 — CID 155908890

About 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine

2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine (PubChem CID 155908890) has the molecular formula C31H31ClF2N2 and a molecular weight of 505.05 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine.

Molecular Properties

• Compound Name: 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine
• PubChem CID: 155908890
• Molecular Formula: C31H31ClF2N2
• Molecular Weight: 505.05 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine
• SMILES: Cc1ccnc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2-c2ncc(Cl)cc2F)c1F
• InChI: InChI=1S/C31H31ClF2N2/c1-18-12-13-35-29(27(18)34)25-15-20(31(5,6)7)9-11-23(25)22-10-8-19(30(2,3)4)14-24(22)28-26(33)16-21(32)17-36-28/h8-17H,1-7H3
• InChIKey: XUQCRNWOZDCBNT-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.05
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine?

The IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine (CID 155908890) is 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine.

What is the SMILES notation for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine?

The canonical SMILES for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine is Cc1ccnc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2-c2ncc(Cl)cc2F)c1F.

What is the InChIKey of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine?

The InChIKey is XUQCRNWOZDCBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N2/c1-18-12-13-35-29(27(18)34)25-15-20(31(5,6)7)9-11-23(25)22-10-8-19(30(2,3)4)14-24(22)28-26(33)16-21(32)17-36-28/h8-17H,1-7H3.

What are the key properties of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine?

2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine has a molecular weight of 505.05 g/mol, XLogP of 9.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine is sourced from PubChem (CID 155908890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).