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

C31H33FN2 — CID 155908967

IUPAC2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine
SMILESCc1cccnc1-c1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C)cc1-c1ccc(F)cn1
InChIInChI=1S/C31H33FN2/c1-20-9-8-16-33-29(20)27-18-22(31(5,6)7)11-14-25(27)24-13-10-21(30(2,3)4)17-26(24)28-15-12-23(32)19-34-28/h8-19H,1-7H3
InChIKeyNBFANXZOLTXULV-UHFFFAOYSA-N
MW452.62 g/mol
LogP8.52
Rot. Bonds3

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

2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine (PubChem CID 155908967) has the molecular formula C31H33FN2 and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine
PubChem CID155908967
Molecular FormulaC31H33FN2
Molecular Weight452.62 g/mol
Exact Mass452.26
IUPAC Name2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine
SMILESCc1cccnc1-c1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C)cc1-c1ccc(F)cn1
InChIInChI=1S/C31H33FN2/c1-20-9-8-16-33-29(20)27-18-22(31(5,6)7)11-14-25(27)24-13-10-21(30(2,3)4)17-26(24)28-15-12-23(32)19-34-28/h8-19H,1-7H3
InChIKeyNBFANXZOLTXULV-UHFFFAOYSA-N
XLogP8.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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BC-1215
CID 72201045
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CID 80259
3-(Naphthalen-2-yl)pyridine
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4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
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3-(3-Benzylnaphthalen-2-yl)pyridine
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4-(4''-Fluoro-biphenyl-4-ylmethyl)pyridine
CID 49864196
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
3-(2,6-Difluorophenyl)-5-[4-fluoro-3-(3-fluoropyridin-2-yl)phenyl]pyridazine
CID 11646612

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine?
The IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine (CID 155908967) is 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine.
What is the SMILES notation for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine?
The canonical SMILES for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine is Cc1cccnc1-c1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C)cc1-c1ccc(F)cn1.
What is the InChIKey of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine?
The InChIKey is NBFANXZOLTXULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2/c1-20-9-8-16-33-29(20)27-18-22(31(5,6)7)11-14-25(27)24-13-10-21(30(2,3)4)17-26(24)28-15-12-23(32)19-34-28/h8-19H,1-7H3.
What are the key properties of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine?
2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine has a molecular weight of 452.62 g/mol, XLogP of 8.52, 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-fluoro-2-pyridinyl)phenyl]phenyl]-3-methylpyridine is sourced from PubChem (CID 155908967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).