2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine

C43H36N4S2 — CID 146384858

About 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine

2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine (PubChem CID 146384858) has the molecular formula C43H36N4S2 and a molecular weight of 672.92 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine
• PubChem CID: 146384858
• Molecular Formula: C43H36N4S2
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.24
• IUPAC Name: 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine
• SMILES: CC(C)(c1ccc(-c2nc(-c3ccccc3)cc(-c3cccs3)n2)cc1)c1ccc(-c2nc(C3=CCCC=C3)cc(C3CC=CS3)n2)cc1
• InChI: InChI=1S/C43H36N4S2/c1-43(2,33-21-17-31(18-22-33)41-44-35(29-11-5-3-6-12-29)27-37(46-41)39-15-9-25-48-39)34-23-19-32(20-24-34)42-45-36(30-13-7-4-8-14-30)28-38(47-42)40-16-10-26-49-40/h3,5-7,9-15,17-28,40H,4,8,16H2,1-2H3
• InChIKey: PCNINKYKEPVTLX-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine?

The IUPAC name of 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine (CID 146384858) is 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine.

What is the SMILES notation for 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine?

The canonical SMILES for 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine is CC(C)(c1ccc(-c2nc(-c3ccccc3)cc(-c3cccs3)n2)cc1)c1ccc(-c2nc(C3=CCCC=C3)cc(C3CC=CS3)n2)cc1.

What is the InChIKey of 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine?

The InChIKey is PCNINKYKEPVTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N4S2/c1-43(2,33-21-17-31(18-22-33)41-44-35(29-11-5-3-6-12-29)27-37(46-41)39-15-9-25-48-39)34-23-19-32(20-24-34)42-45-36(30-13-7-4-8-14-30)28-38(47-42)40-16-10-26-49-40/h3,5-7,9-15,17-28,40H,4,8,16H2,1-2H3.

What are the key properties of 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine?

2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine has a molecular weight of 672.92 g/mol, XLogP of 11.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[4-cyclohexa-1,5-dien-1-yl-6-(2,3-dihydrothiophen-2-yl)pyrimidin-2-yl]phenyl]propan-2-yl]phenyl]-4-phenyl-6-thiophen-2-ylpyrimidine is sourced from PubChem (CID 146384858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).