3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine

C25H31N — CID 170924955

IUPAC3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine
SMILESCC(C)(C)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccnc1
InChIInChI=1S/C25H31N/c1-24(2,3)23-7-6-21(12-22(23)20-5-4-8-26-16-20)25-13-17-9-18(14-25)11-19(10-17)15-25/h4-8,12,16-19H,9-11,13-15H2,1-3H3
InChIKeyGAVLRAQXKFVAKG-UHFFFAOYSA-N
MW345.53 g/mol
LogP6.51
Rot. Bonds2

About 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine

3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine (PubChem CID 170924955) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine.

Molecular Properties

Compound Name3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine
PubChem CID170924955
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine
SMILESCC(C)(C)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccnc1
InChIInChI=1S/C25H31N/c1-24(2,3)23-7-6-21(12-22(23)20-5-4-8-26-16-20)25-13-17-9-18(14-25)11-19(10-17)15-25/h4-8,12,16-19H,9-11,13-15H2,1-3H3
InChIKeyGAVLRAQXKFVAKG-UHFFFAOYSA-N
XLogP6.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate
CID 169054814
3-(2-tert-butyl-4-methylphenyl)pyridine
CID 130318628
1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
CID 170924975
3-[4-tert-butyl-2,6-bis(2-tert-butylphenyl)phenyl]pyridine
CID 176828009
3-(9,9,10,10-tetramethyl-3,6,7-tripyridin-3-ylanthracen-2-yl)pyridine
CID 59649089
2-(1-adamantyl)-6-tert-butyldibenzofuran
CID 170924887
N-[4-(1-adamantyl)phenyl]-1-pyridin-3-ylmethanimine
CID 3436683
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
CID 86630166
3-[3-(2,6-dipyridin-3-yl-4-pyridinyl)-1-adamantyl]-9-phenylcarbazole
CID 155374966
3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide
CID 166189135
3-(2,5-dimethyl-4-pyridin-3-ylphenyl)pyridine
CID 155748097
[4-(1-adamantyl)-2-phenylphenyl] cyanate
CID 172758256

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine?
The IUPAC name of 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine (CID 170924955) is 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine.
What is the SMILES notation for 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine?
The canonical SMILES for 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine is CC(C)(C)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccnc1.
What is the InChIKey of 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine?
The InChIKey is GAVLRAQXKFVAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N/c1-24(2,3)23-7-6-21(12-22(23)20-5-4-8-26-16-20)25-13-17-9-18(14-25)11-19(10-17)15-25/h4-8,12,16-19H,9-11,13-15H2,1-3H3.
What are the key properties of 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine?
3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine has a molecular weight of 345.53 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine is sourced from PubChem (CID 170924955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).