12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

C47H28N4O — CID 140922155

About 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 140922155) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 140922155
• Molecular Formula: C47H28N4O
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.23
• IUPAC Name: 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
• InChI: InChI=1S/C47H28N4O/c1-48-40-21-11-8-18-35(40)32-26-33(42-29-41(30-14-4-2-5-15-30)49-47(50-42)31-16-6-3-7-17-31)28-34(27-32)51-43-22-12-9-19-36(43)38-24-25-39-37-20-10-13-23-44(37)52-46(39)45(38)51/h2-29H
• InChIKey: PAVUTEUCKBHJHH-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 48.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 140922155) is 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.

What is the InChIKey of 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The InChIKey is PAVUTEUCKBHJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-48-40-21-11-8-18-35(40)32-26-33(42-29-41(30-14-4-2-5-15-30)49-47(50-42)31-16-6-3-7-17-31)28-34(27-32)51-43-22-12-9-19-36(43)38-24-25-39-37-20-10-13-23-44(37)52-46(39)45(38)51/h2-29H.

What are the key properties of 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 664.77 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 140922155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).