2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine

C55H31N5S2 — CID 153309503

About 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153309503) has the molecular formula C55H31N5S2 and a molecular weight of 826.02 g/mol. Its IUPAC name is 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 153309503
• Molecular Formula: C55H31N5S2
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.20
• IUPAC Name: 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3cccc4sc5c(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)cccc5c34)n2)cc1
• InChI: InChI=1S/C55H31N5S2/c1-3-15-32(16-4-1)52-56-48-40-23-11-12-27-45(40)61-51(48)49(57-52)43-26-13-24-41-47-42(25-14-28-46(47)62-50(41)43)55-59-53(33-17-5-2-6-18-33)58-54(60-55)34-29-30-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)44(39)31-34/h1-31H
• InChIKey: FERRCQGJOONWJG-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 153309503) is 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3cccc4sc5c(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)cccc5c34)n2)cc1.

What is the InChIKey of 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is FERRCQGJOONWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N5S2/c1-3-15-32(16-4-1)52-56-48-40-23-11-12-27-45(40)61-51(48)49(57-52)43-26-13-24-41-47-42(25-14-28-46(47)62-50(41)43)55-59-53(33-17-5-2-6-18-33)58-54(60-55)34-29-30-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)44(39)31-34/h1-31H.

What are the key properties of 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?

2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 826.02 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153309503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).