2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol

C45H41N3O2 — CID 153280266

About 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol (PubChem CID 153280266) has the molecular formula C45H41N3O2 and a molecular weight of 655.84 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol
• PubChem CID: 153280266
• Molecular Formula: C45H41N3O2
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.32
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc(Oc4ccccn4)cc(-c4cccc5ccccc45)c3)nc(-c3ccccc3O)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C45H41N3O2/c1-44(2,3)33-23-32(24-34(27-33)45(4,5)6)40-28-39(47-43(48-40)38-17-9-10-19-41(38)49)31-22-30(25-35(26-31)50-42-20-11-12-21-46-42)37-18-13-15-29-14-7-8-16-36(29)37/h7-28,49H,1-6H3
• InChIKey: WEWRHQCQJWTICI-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol (CID 153280266) is 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol.

What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol?

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3cc(Oc4ccccn4)cc(-c4cccc5ccccc45)c3)nc(-c3ccccc3O)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol?

The InChIKey is WEWRHQCQJWTICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3O2/c1-44(2,3)33-23-32(24-34(27-33)45(4,5)6)40-28-39(47-43(48-40)38-17-9-10-19-41(38)49)31-22-30(25-35(26-31)50-42-20-11-12-21-46-42)37-18-13-15-29-14-7-8-16-36(29)37/h7-28,49H,1-6H3.

What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol?

2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol has a molecular weight of 655.84 g/mol, XLogP of 11.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 153280266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).