5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C57H37N6OPS — CID 146263527

About 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 146263527) has the molecular formula C57H37N6OPS and a molecular weight of 885.01 g/mol. Its IUPAC name is 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
• PubChem CID: 146263527
• Molecular Formula: C57H37N6OPS
• Molecular Weight: 885.01 g/mol
• Exact Mass: 884.25
• IUPAC Name: 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
• SMILES: O=P1(c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccc5c6ccccc6sc5c3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2N1c1ccccc1
• InChI: InChI=1S/C57H37N6OPS/c64-65(44-26-14-5-15-27-44)62(42-22-10-3-11-23-42)50-35-31-41(37-51(50)63(65)43-24-12-4-13-25-43)40-30-34-49-48(36-40)46-32-33-47-45-28-16-17-29-52(45)66-54(47)53(46)61(49)57-59-55(38-18-6-1-7-19-38)58-56(60-57)39-20-8-2-9-21-39/h1-37H
• InChIKey: HXAQNPQYBPLRNX-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.01
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The IUPAC name of 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 146263527) is 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

What is the SMILES notation for 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The canonical SMILES for 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccc5c6ccccc6sc5c3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2N1c1ccccc1.

What is the InChIKey of 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The InChIKey is HXAQNPQYBPLRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N6OPS/c64-65(44-26-14-5-15-27-44)62(42-22-10-3-11-23-42)50-35-31-41(37-51(50)63(65)43-24-12-4-13-25-43)40-30-34-49-48(36-40)46-32-33-47-45-28-16-17-29-52(45)66-54(47)53(46)61(49)57-59-55(38-18-6-1-7-19-38)58-56(60-57)39-20-8-2-9-21-39/h1-37H.

What are the key properties of 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 885.01 g/mol, XLogP of 15.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 146263527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).