5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole

C88H48N6O2S2 — CID 176615562

About 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole

5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole (PubChem CID 176615562) has the molecular formula C88H48N6O2S2 and a molecular weight of 1285.53 g/mol. Its IUPAC name is 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176615562
• Molecular Formula: C88H48N6O2S2
• Molecular Weight: 1285.53 g/mol
• Exact Mass: 1284.33
• IUPAC Name: 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C88H48N6O2S2/c1-89-66-49-65(88-91-86(61-31-19-37-75-78(61)59-29-13-17-35-73(59)97-75)90-87(92-88)62-32-20-38-76-79(62)60-30-14-18-36-74(60)98-76)82(93-67-43-39-53(50-21-5-2-6-22-50)47-63(67)80-69(93)45-41-57-55-27-11-15-33-71(55)95-84(57)80)77(52-25-9-4-10-26-52)83(66)94-68-44-40-54(51-23-7-3-8-24-51)48-64(68)81-70(94)46-42-58-56-28-12-16-34-72(56)96-85(58)81/h2-49H
• InChIKey: PEYNCMJIEQAPCW-UHFFFAOYSA-N
• XLogP: 25.15
• TPSA: 79.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.53
LogP ≤ 5	25.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole (CID 176615562) is 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1cc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole?

The InChIKey is PEYNCMJIEQAPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H48N6O2S2/c1-89-66-49-65(88-91-86(61-31-19-37-75-78(61)59-29-13-17-35-73(59)97-75)90-87(92-88)62-32-20-38-76-79(62)60-30-14-18-36-74(60)98-76)82(93-67-43-39-53(50-21-5-2-6-22-50)47-63(67)80-69(93)45-41-57-55-27-11-15-33-71(55)95-84(57)80)77(52-25-9-4-10-26-52)83(66)94-68-44-40-54(51-23-7-3-8-24-51)48-64(68)81-70(94)46-42-58-56-28-12-16-34-72(56)96-85(58)81/h2-49H.

What are the key properties of 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole?

5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1285.53 g/mol, XLogP of 25.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176615562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).