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

C31H31F3N2 — CID 155908922

IUPAC2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine
SMILESCc1ccnc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2-c2ncc(F)cc2F)c1F
InChIInChI=1S/C31H31F3N2/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
InChIKeySBYOECODQAZPLU-UHFFFAOYSA-N
MW488.60 g/mol
LogP8.80
Rot. Bonds3

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

2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine (PubChem CID 155908922) has the molecular formula C31H31F3N2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine.

Molecular Properties

Compound Name2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine
PubChem CID155908922
Molecular FormulaC31H31F3N2
Molecular Weight488.60 g/mol
Exact Mass488.24
IUPAC Name2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine
SMILESCc1ccnc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2-c2ncc(F)cc2F)c1F
InChIInChI=1S/C31H31F3N2/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
InChIKeySBYOECODQAZPLU-UHFFFAOYSA-N
XLogP8.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(3-Benzylnaphthalen-2-yl)pyridine
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4-(4''-Fluoro-biphenyl-4-ylmethyl)pyridine
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5-[4-Fluoro-3-(3-fluoropyridin-2-yl)phenyl]-3-(2-fluorophenyl)-pyridazine
CID 10384086
5-[3-(3,5-Difluoropyridin-2-yl)-4-fluorophenyl]-3-(2-fluorophenyl)pyridazine
CID 10474944

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine?
The IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine (CID 155908922) is 2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine.
What is the SMILES notation for 2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine?
The canonical SMILES for 2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine is Cc1ccnc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2-c2ncc(F)cc2F)c1F.
What is the InChIKey of 2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine?
The InChIKey is SBYOECODQAZPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2/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-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine?
2-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine has a molecular weight of 488.60 g/mol, XLogP of 8.80, 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-(3,5-difluoro-2-pyridinyl)phenyl]phenyl]-3-fluoro-4-methylpyridine is sourced from PubChem (CID 155908922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).