3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine

C28H36N2 — CID 129189626

IUPAC3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine
SMILESCc1cncc(-c2cc(C(C)(C)C)cc(-c3cnccc3C(C)C)c2C)c1C(C)C
InChIInChI=1S/C28H36N2/c1-17(2)22-10-11-29-15-25(22)23-12-21(28(7,8)9)13-24(20(23)6)26-16-30-14-19(5)27(26)18(3)4/h10-18H,1-9H3
InChIKeyYWLJDJKGUHOEMG-UHFFFAOYSA-N
MW400.61 g/mol
LogP7.97
Rot. Bonds4

About 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine

3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine (PubChem CID 129189626) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine.

Molecular Properties

Compound Name3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine
PubChem CID129189626
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine
SMILESCc1cncc(-c2cc(C(C)(C)C)cc(-c3cnccc3C(C)C)c2C)c1C(C)C
InChIInChI=1S/C28H36N2/c1-17(2)22-10-11-29-15-25(22)23-12-21(28(7,8)9)13-24(20(23)6)26-16-30-14-19(5)27(26)18(3)4/h10-18H,1-9H3
InChIKeyYWLJDJKGUHOEMG-UHFFFAOYSA-N
XLogP7.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine?
The IUPAC name of 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine (CID 129189626) is 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine.
What is the SMILES notation for 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine?
The canonical SMILES for 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine is Cc1cncc(-c2cc(C(C)(C)C)cc(-c3cnccc3C(C)C)c2C)c1C(C)C.
What is the InChIKey of 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine?
The InChIKey is YWLJDJKGUHOEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2/c1-17(2)22-10-11-29-15-25(22)23-12-21(28(7,8)9)13-24(20(23)6)26-16-30-14-19(5)27(26)18(3)4/h10-18H,1-9H3.
What are the key properties of 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine?
3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine has a molecular weight of 400.61 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-methyl-3-(4-propan-2-yl-3-pyridinyl)phenyl]-5-methyl-4-propan-2-ylpyridine is sourced from PubChem (CID 129189626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).