5-[4-[4,6-di(dibenzothiophen-2-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 176615595

About 5-[4-[4,6-di(dibenzothiophen-2-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-2-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 176615595) has the molecular formula C88H48N6O2S2 and a molecular weight of 1285.53 g/mol. Its IUPAC name is 5-[4-[4,6-di(dibenzothiophen-2-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-2-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: 176615595
• Molecular Formula: C88H48N6O2S2
• Molecular Weight: 1285.53 g/mol
• Exact Mass: 1284.33
• IUPAC Name: 5-[4-[4,6-di(dibenzothiophen-2-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(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C88H48N6O2S2/c1-89-68-49-67(88-91-86(55-35-43-77-63(47-55)59-27-13-17-31-75(59)97-77)90-87(92-88)56-36-44-78-64(48-56)60-28-14-18-32-76(60)98-78)82(93-69-39-33-53(50-19-5-2-6-20-50)45-65(69)80-71(93)41-37-61-57-25-11-15-29-73(57)95-84(61)80)79(52-23-9-4-10-24-52)83(68)94-70-40-34-54(51-21-7-3-8-22-51)46-66(70)81-72(94)42-38-62-58-26-12-16-30-74(58)96-85(62)81/h2-49H
• InChIKey: YSMPOLGVYIUOPZ-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-2-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-2-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 176615595) is 5-[4-[4,6-di(dibenzothiophen-2-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-2-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-2-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(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21.

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

What are the key properties of 5-[4-[4,6-di(dibenzothiophen-2-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-2-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-2-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 176615595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).