2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline

C63H39N3S — CID 164716452

About 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline

2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline (PubChem CID 164716452) has the molecular formula C63H39N3S and a molecular weight of 870.09 g/mol. Its IUPAC name is 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline.

Molecular Properties

• Compound Name: 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline
• PubChem CID: 164716452
• Molecular Formula: C63H39N3S
• Molecular Weight: 870.09 g/mol
• Exact Mass: 869.29
• IUPAC Name: 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5sc6c(-c7ccccc7)nc7ccccc7c6c5-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C63H39N3S/c1-4-18-40(19-5-1)56-39-57(66-63(65-56)42-22-8-3-9-23-42)45-26-16-24-43(36-45)44-25-17-27-47(37-44)61-58(59-53-32-14-15-33-55(53)64-60(62(59)67-61)41-20-6-2-7-21-41)46-34-35-52-50-30-11-10-28-48(50)49-29-12-13-31-51(49)54(52)38-46/h1-39H
• InChIKey: FZWXVHKKKIBGIU-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.09
LogP ≤ 5	17.37
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 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline?

The IUPAC name of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline (CID 164716452) is 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline.

What is the SMILES notation for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline?

The canonical SMILES for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5sc6c(-c7ccccc7)nc7ccccc7c6c5-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline?

The InChIKey is FZWXVHKKKIBGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3S/c1-4-18-40(19-5-1)56-39-57(66-63(65-56)42-22-8-3-9-23-42)45-26-16-24-43(36-45)44-25-17-27-47(37-44)61-58(59-53-32-14-15-33-55(53)64-60(62(59)67-61)41-20-6-2-7-21-41)46-34-35-52-50-30-11-10-28-48(50)49-29-12-13-31-51(49)54(52)38-46/h1-39H.

What are the key properties of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline?

2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline has a molecular weight of 870.09 g/mol, XLogP of 17.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline is sourced from PubChem (CID 164716452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).