4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline

C62H38N4S — CID 164716711

About 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline

4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline (PubChem CID 164716711) has the molecular formula C62H38N4S and a molecular weight of 871.08 g/mol. Its IUPAC name is 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline.

Molecular Properties

• Compound Name: 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline
• PubChem CID: 164716711
• Molecular Formula: C62H38N4S
• Molecular Weight: 871.08 g/mol
• Exact Mass: 870.28
• IUPAC Name: 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c(-c6ccc7c8ccccc8c8ccccc8c7c6)sc6c5c(-c5ccccc5)nc5ccccc56)cc4)n3)c2)cc1
• InChI: InChI=1S/C62H38N4S/c1-4-17-39(18-5-1)44-23-16-24-46(37-44)62-65-60(42-21-8-3-9-22-42)64-61(66-62)43-33-31-40(32-34-43)55-56-57(41-19-6-2-7-20-41)63-54-30-15-14-29-52(54)59(56)67-58(55)45-35-36-51-49-27-11-10-25-47(49)48-26-12-13-28-50(48)53(51)38-45/h1-38H
• InChIKey: IBGZWDPLEDWNQA-UHFFFAOYSA-N
• XLogP: 16.76
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.08
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline?

The IUPAC name of 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline (CID 164716711) is 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline.

What is the SMILES notation for 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline?

The canonical SMILES for 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c(-c6ccc7c8ccccc8c8ccccc8c7c6)sc6c5c(-c5ccccc5)nc5ccccc56)cc4)n3)c2)cc1.

What is the InChIKey of 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline?

The InChIKey is IBGZWDPLEDWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4S/c1-4-17-39(18-5-1)44-23-16-24-46(37-44)62-65-60(42-21-8-3-9-22-42)64-61(66-62)43-33-31-40(32-34-43)55-56-57(41-19-6-2-7-20-41)63-54-30-15-14-29-52(54)59(56)67-58(55)45-35-36-51-49-27-11-10-25-47(49)48-26-12-13-28-50(48)53(51)38-45/h1-38H.

What are the key properties of 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline?

4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline has a molecular weight of 871.08 g/mol, XLogP of 16.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-triphenylen-2-ylthieno[3,2-c]quinoline is sourced from PubChem (CID 164716711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).