2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine

C43H26FN5S2 — CID 155050477

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050477) has the molecular formula C43H26FN5S2 and a molecular weight of 695.85 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 155050477
• Molecular Formula: C43H26FN5S2
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.16
• IUPAC Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C=C/C(F)=C\C=C\c1nc(-c2cccc3c2sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12
• InChI: InChI=1S/C43H26FN5S2/c1-2-28(44)18-11-23-33-39-37(29-19-9-10-24-34(29)50-39)46-43(45-33)32-22-12-20-30-36-31(21-13-25-35(36)51-38(30)32)42-48-40(26-14-5-3-6-15-26)47-41(49-42)27-16-7-4-8-17-27/h2-25H,1H2/b23-11+,28-18+
• InChIKey: GZWYLDIYYZWLEZ-XNVKBPHKSA-N
• XLogP: 12.12
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 155050477) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine is C=C/C(F)=C\C=C\c1nc(-c2cccc3c2sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12.

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

The InChIKey is GZWYLDIYYZWLEZ-XNVKBPHKSA-N. The full InChI is InChI=1S/C43H26FN5S2/c1-2-28(44)18-11-23-33-39-37(29-19-9-10-24-34(29)50-39)46-43(45-33)32-22-12-20-30-36-31(21-13-25-35(36)51-38(30)32)42-48-40(26-14-5-3-6-15-26)47-41(49-42)27-16-7-4-8-17-27/h2-25H,1H2/b23-11+,28-18+.

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

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 695.85 g/mol, XLogP of 12.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).