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

C82H46N6O2S — CID 176615393

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

5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole (PubChem CID 176615393) has the molecular formula C82H46N6O2S and a molecular weight of 1179.38 g/mol. Its IUPAC name is 5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176615393
• Molecular Formula: C82H46N6O2S
• Molecular Weight: 1179.38 g/mol
• Exact Mass: 1178.34
• IUPAC Name: 5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c1-c1ccccc1
• InChI: InChI=1S/C82H46N6O2S/c1-83-64-47-63(82-85-80(51-27-12-5-13-28-51)84-81(86-82)60-33-20-32-59-56-31-16-19-36-71(56)91-79(59)60)75(87-65-41-37-52(48-21-6-2-7-22-48)45-61(65)73-67(87)43-39-57-54-29-14-17-34-69(54)89-77(57)73)76(72(64)50-25-10-4-11-26-50)88-66-42-38-53(49-23-8-3-9-24-49)46-62(66)74-68(88)44-40-58-55-30-15-18-35-70(55)90-78(58)74/h2-47H
• InChIKey: WGAINVFSDDNVKB-UHFFFAOYSA-N
• XLogP: 22.79
• TPSA: 79.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.38
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole (CID 176615393) is 5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(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-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c1-c1ccccc1.

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

The InChIKey is WGAINVFSDDNVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H46N6O2S/c1-83-64-47-63(82-85-80(51-27-12-5-13-28-51)84-81(86-82)60-33-20-32-59-56-31-16-19-36-71(56)91-79(59)60)75(87-65-41-37-52(48-21-6-2-7-22-48)45-61(65)73-67(87)43-39-57-54-29-14-17-34-69(54)89-77(57)73)76(72(64)50-25-10-4-11-26-50)88-66-42-38-53(49-23-8-3-9-24-49)46-62(66)74-68(88)44-40-58-55-30-15-18-35-70(55)90-78(58)74/h2-47H.

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

5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1179.38 g/mol, XLogP of 22.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-isocyano-2-phenyl-6-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176615393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).