5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole

C100H56N6O2S2 — CID 176615322

About 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole

5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole (PubChem CID 176615322) has the molecular formula C100H56N6O2S2 and a molecular weight of 1437.72 g/mol. Its IUPAC name is 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176615322
• Molecular Formula: C100H56N6O2S2
• Molecular Weight: 1437.72 g/mol
• Exact Mass: 1436.39
• IUPAC Name: 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccc(-c6ccccc6)cc5c4ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccc(-c6ccccc6)cc5c4ccc32)c1-c1ccccc1
• InChI: InChI=1S/C100H56N6O2S2/c1-101-80-57-79(100-103-98(67-35-41-71-69-31-17-19-33-87(69)109-89(71)55-67)102-99(104-100)68-36-42-72-70-32-18-20-34-88(70)110-90(72)56-68)94(105-81-45-37-63(58-21-7-2-8-22-58)53-77(81)92-83(105)47-43-73-75-51-65(60-25-11-4-12-26-60)39-49-85(75)107-96(73)92)95(91(80)62-29-15-6-16-30-62)106-82-46-38-64(59-23-9-3-10-24-59)54-78(82)93-84(106)48-44-74-76-52-66(61-27-13-5-14-28-61)40-50-86(76)108-97(74)93/h2-57H
• InChIKey: IMLKXQFVVVTKKI-UHFFFAOYSA-N
• XLogP: 28.49
• TPSA: 79.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1437.72
LogP ≤ 5	28.49
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-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole (CID 176615322) is 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1cc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccc(-c6ccccc6)cc5c4ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccc(-c6ccccc6)cc5c4ccc32)c1-c1ccccc1.

What is the InChIKey of 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole?

The InChIKey is IMLKXQFVVVTKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H56N6O2S2/c1-101-80-57-79(100-103-98(67-35-41-71-69-31-17-19-33-87(69)109-89(71)55-67)102-99(104-100)68-36-42-72-70-32-18-20-34-88(70)110-90(72)56-68)94(105-81-45-37-63(58-21-7-2-8-22-58)53-77(81)92-83(105)47-43-73-75-51-65(60-25-11-4-12-26-60)39-49-85(75)107-96(73)92)95(91(80)62-29-15-6-16-30-62)106-82-46-38-64(59-23-9-3-10-24-59)54-78(82)93-84(106)48-44-74-76-52-66(61-27-13-5-14-28-61)40-50-86(76)108-97(74)93/h2-57H.

What are the key properties of 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole?

5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1437.72 g/mol, XLogP of 28.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyano-6-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176615322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).