9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole

C52H31NO2 — CID 176743806

About 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole

9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole (PubChem CID 176743806) has the molecular formula C52H31NO2 and a molecular weight of 701.83 g/mol. Its IUPAC name is 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole.

Molecular Properties

• Compound Name: 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole
• PubChem CID: 176743806
• Molecular Formula: C52H31NO2
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.24
• IUPAC Name: 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole
• SMILES: c1ccc(-c2cc3cc4oc5cc(-c6c7ccccc7c(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c7ccccc67)ccc5c4cc3o2)cc1
• InChI: InChI=1S/C52H31NO2/c1-3-13-32(14-4-1)47-29-35-30-50-44(31-48(35)54-47)38-25-23-34(28-49(38)55-50)52-41-20-9-7-18-39(41)51(40-19-8-10-21-42(40)52)33-24-26-46-43(27-33)37-17-11-12-22-45(37)53(46)36-15-5-2-6-16-36/h1-31H
• InChIKey: ISIFQIQFALJQLP-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 31.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole?

The IUPAC name of 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole (CID 176743806) is 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole.

What is the SMILES notation for 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole?

The canonical SMILES for 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole is c1ccc(-c2cc3cc4oc5cc(-c6c7ccccc7c(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c7ccccc67)ccc5c4cc3o2)cc1.

What is the InChIKey of 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole?

The InChIKey is ISIFQIQFALJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31NO2/c1-3-13-32(14-4-1)47-29-35-30-50-44(31-48(35)54-47)38-25-23-34(28-49(38)55-50)52-41-20-9-7-18-39(41)51(40-19-8-10-21-42(40)52)33-24-26-46-43(27-33)37-17-11-12-22-45(37)53(46)36-15-5-2-6-16-36/h1-31H.

What are the key properties of 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole?

9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole has a molecular weight of 701.83 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-3-[10-(2-phenyl-[1]benzofuro[5,6-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole is sourced from PubChem (CID 176743806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).