2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine

C44H34N4S2 — CID 130392379

About 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine

2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine (PubChem CID 130392379) has the molecular formula C44H34N4S2 and a molecular weight of 682.92 g/mol. Its IUPAC name is 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine
• PubChem CID: 130392379
• Molecular Formula: C44H34N4S2
• Molecular Weight: 682.92 g/mol
• Exact Mass: 682.22
• IUPAC Name: 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine
• SMILES: CC(C)(c1ccc(-c2cc(-c3cccs3)nc(C3=CC=CC=CC3)n2)cc1)c1ccc(-c2cc(-c3cccs3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C44H34N4S2/c1-44(2,35-24-20-31(21-25-35)37-29-39(41-17-11-27-50-41)48-43(46-37)33-14-8-5-9-15-33)34-22-18-30(19-23-34)36-28-38(40-16-10-26-49-40)47-42(45-36)32-12-6-3-4-7-13-32/h3-12,14-29H,13H2,1-2H3
• InChIKey: IVVPNFFNJAOYIA-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.92
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine?

The IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine (CID 130392379) is 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine.

What is the SMILES notation for 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine?

The canonical SMILES for 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine is CC(C)(c1ccc(-c2cc(-c3cccs3)nc(C3=CC=CC=CC3)n2)cc1)c1ccc(-c2cc(-c3cccs3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine?

The InChIKey is IVVPNFFNJAOYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4S2/c1-44(2,35-24-20-31(21-25-35)37-29-39(41-17-11-27-50-41)48-43(46-37)33-14-8-5-9-15-33)34-22-18-30(19-23-34)36-28-38(40-16-10-26-49-40)47-42(45-36)32-12-6-3-4-7-13-32/h3-12,14-29H,13H2,1-2H3.

What are the key properties of 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine?

2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine has a molecular weight of 682.92 g/mol, XLogP of 11.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine is sourced from PubChem (CID 130392379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).