2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine

C46H38N4OS — CID 166768200

About 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine

2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 166768200) has the molecular formula C46H38N4OS and a molecular weight of 694.90 g/mol. Its IUPAC name is 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 166768200
• Molecular Formula: C46H38N4OS
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.28
• IUPAC Name: 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: CC(C)(C)c1nc(-c2cccc(CC(C)(C)c3nc(-c4ccc(-c5ccccc5)cc4)c4c(n3)oc3ccccc34)c2)c2c(n1)sc1ccccc12
• InChI: InChI=1S/C46H38N4OS/c1-45(2,3)43-47-40(38-34-19-10-12-21-36(34)52-42(38)50-43)32-17-13-14-28(26-32)27-46(4,5)44-48-39(37-33-18-9-11-20-35(33)51-41(37)49-44)31-24-22-30(23-25-31)29-15-7-6-8-16-29/h6-26H,27H2,1-5H3
• InChIKey: LZTQPTYTLIWILW-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine (CID 166768200) is 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine is CC(C)(C)c1nc(-c2cccc(CC(C)(C)c3nc(-c4ccc(-c5ccccc5)cc4)c4c(n3)oc3ccccc34)c2)c2c(n1)sc1ccccc12.

What is the InChIKey of 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is LZTQPTYTLIWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4OS/c1-45(2,3)43-47-40(38-34-19-10-12-21-36(34)52-42(38)50-43)32-17-13-14-28(26-32)27-46(4,5)44-48-39(37-33-18-9-11-20-35(33)51-41(37)49-44)31-24-22-30(23-25-31)29-15-7-6-8-16-29/h6-26H,27H2,1-5H3.

What are the key properties of 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?

2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 694.90 g/mol, XLogP of 12.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 166768200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).