1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole

C57H65N5OS — CID 157400237

About 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole

1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole (PubChem CID 157400237) has the molecular formula C57H65N5OS and a molecular weight of 868.25 g/mol. Its IUPAC name is 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole
• PubChem CID: 157400237
• Molecular Formula: C57H65N5OS
• Molecular Weight: 868.25 g/mol
• Exact Mass: 867.49
• IUPAC Name: 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole
• SMILES: CC(C)(C)c1ccc(-c2cccnc2)cc1.CC(C)(C)c1cccc(-c2cncnc2)c1.CC(C)(C)c1cccc(Oc2ccccc2)c1.CC(C)(C)c1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C16H18O.C15H17N.C14H16N2.C12H14N2S/c1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-15(2,3)14-8-6-12(7-9-14)13-5-4-10-16-11-13;1-14(2,3)13-6-4-5-11(7-13)12-8-15-10-16-9-12;1-12(2,3)11-14-10(8-15-11)9-5-4-6-13-7-9/h4-12H,1-3H3;4-11H,1-3H3;4-10H,1-3H3;4-8H,1-3H3
• InChIKey: BNBKJBMTVPNPIB-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 73.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.25
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole?

The IUPAC name of 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole (CID 157400237) is 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole.

What is the SMILES notation for 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole?

The canonical SMILES for 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole is CC(C)(C)c1ccc(-c2cccnc2)cc1.CC(C)(C)c1cccc(-c2cncnc2)c1.CC(C)(C)c1cccc(Oc2ccccc2)c1.CC(C)(C)c1nc(-c2cccnc2)cs1.

What is the InChIKey of 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole?

The InChIKey is BNBKJBMTVPNPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C15H17N.C14H16N2.C12H14N2S/c1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-15(2,3)14-8-6-12(7-9-14)13-5-4-10-16-11-13;1-14(2,3)13-6-4-5-11(7-13)12-8-15-10-16-9-12;1-12(2,3)11-14-10(8-15-11)9-5-4-6-13-7-9/h4-12H,1-3H3;4-11H,1-3H3;4-10H,1-3H3;4-8H,1-3H3.

What are the key properties of 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole?

1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole has a molecular weight of 868.25 g/mol, XLogP of 15.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-phenoxybenzene;3-(4-tert-butylphenyl)pyridine;5-(3-tert-butylphenyl)pyrimidine;2-tert-butyl-4-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 157400237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).