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

C64H36N6O2 — CID 154602994

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

5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 154602994) has the molecular formula C64H36N6O2 and a molecular weight of 921.03 g/mol. Its IUPAC name is 5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 154602994
• Molecular Formula: C64H36N6O2
• Molecular Weight: 921.03 g/mol
• Exact Mass: 920.29
• IUPAC Name: 5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C64H36N6O2/c1-65-47-27-17-31-51(70-49-29-13-9-25-45(49)58-53(70)37-35-43-41-23-11-15-33-55(41)72-61(43)58)59(47)56-46(64-67-62(38-18-4-2-5-19-38)66-63(68-64)39-20-6-3-7-21-39)26-16-30-50(56)69-48-28-12-8-24-44(48)57-52(69)36-34-42-40-22-10-14-32-54(40)71-60(42)57/h2-37H
• InChIKey: MLQFYNCJDUPTRC-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 79.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.03
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole (CID 154602994) is 5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole.

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

The canonical SMILES for 5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.

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

The InChIKey is MLQFYNCJDUPTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N6O2/c1-65-47-27-17-31-51(70-49-29-13-9-25-45(49)58-53(70)37-35-43-41-23-11-15-33-55(41)72-61(43)58)59(47)56-46(64-67-62(38-18-4-2-5-19-38)66-63(68-64)39-20-6-3-7-21-39)26-16-30-50(56)69-48-28-12-8-24-44(48)57-52(69)36-34-42-40-22-10-14-32-54(40)71-60(42)57/h2-37H.

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

5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 921.03 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 154602994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).