1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane

C36H54N2O2 — CID 153330575

About 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane

1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane (PubChem CID 153330575) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane.

Molecular Properties

• Compound Name: 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane
• PubChem CID: 153330575
• Molecular Formula: C36H54N2O2
• Molecular Weight: 546.84 g/mol
• Exact Mass: 546.42
• IUPAC Name: 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane
• SMILES: C=C.CC.CC(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(C)c1.CCC.OC1CCCCC1
• InChI: InChI=1S/C23H24N2O.C6H12O.C3H8.C2H6.C2H4/c1-15-10-17(16(2)26)6-7-21(15)20-11-19(13-24-14-20)18-8-9-25-22(12-18)23(3,4)5;7-6-4-2-1-3-5-6;1-3-2;2*1-2/h6-14H,1-5H3;6-7H,1-5H2;3H2,1-2H3;1-2H3;1-2H2
• InChIKey: PSPUIDCHMZIGIG-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane?

The IUPAC name of 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane (CID 153330575) is 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane.

What is the SMILES notation for 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane?

The canonical SMILES for 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane is C=C.CC.CC(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(C)c1.CCC.OC1CCCCC1.

What is the InChIKey of 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane?

The InChIKey is PSPUIDCHMZIGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O.C6H12O.C3H8.C2H6.C2H4/c1-15-10-17(16(2)26)6-7-21(15)20-11-19(13-24-14-20)18-8-9-25-22(12-18)23(3,4)5;7-6-4-2-1-3-5-6;1-3-2;2*1-2/h6-14H,1-5H3;6-7H,1-5H2;3H2,1-2H3;1-2H3;1-2H2.

What are the key properties of 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane?

1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane has a molecular weight of 546.84 g/mol, XLogP of 10.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane is sourced from PubChem (CID 153330575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).