3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline

C57H35N3S — CID 164716116

About 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline (PubChem CID 164716116) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline.

Molecular Properties

• Compound Name: 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline
• PubChem CID: 164716116
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4c(-c5ccc6c7ccccc7c7ccccc7c6c5)sc5c4c(-c4ccccc4)nc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C57H35N3S/c1-4-17-36(18-5-1)50-35-51(60-57(59-50)38-21-8-3-9-22-38)39-23-16-24-40(33-39)52-53-54(37-19-6-2-7-20-37)58-49-30-15-14-29-47(49)56(53)61-55(52)41-31-32-46-44-27-11-10-25-42(44)43-26-12-13-28-45(43)48(46)34-41/h1-35H
• InChIKey: LCCJJWZCPQWQBN-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline?

The IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline (CID 164716116) is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline.

What is the SMILES notation for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline?

The canonical SMILES for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline is c1ccc(-c2cc(-c3cccc(-c4c(-c5ccc6c7ccccc7c7ccccc7c6c5)sc5c4c(-c4ccccc4)nc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline?

The InChIKey is LCCJJWZCPQWQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S/c1-4-17-36(18-5-1)50-35-51(60-57(59-50)38-21-8-3-9-22-38)39-23-16-24-40(33-39)52-53-54(37-19-6-2-7-20-37)58-49-30-15-14-29-47(49)56(53)61-55(52)41-31-32-46-44-27-11-10-25-42(44)43-26-12-13-28-45(43)48(46)34-41/h1-35H.

What are the key properties of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline?

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline has a molecular weight of 794.00 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline is sourced from PubChem (CID 164716116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).