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

C55H31N3O2 — CID 140793941

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

5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole (PubChem CID 140793941) has the molecular formula C55H31N3O2 and a molecular weight of 765.87 g/mol. Its IUPAC name is 5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 140793941
• Molecular Formula: C55H31N3O2
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.24
• IUPAC Name: 5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1-c1ccc(-n2c3cc(-c4ccccc4)ccc3c3c4oc5ccccc5c4ccc32)cc1
• InChI: InChI=1S/C55H31N3O2/c1-56-43-17-11-19-45(58-44-18-8-5-14-37(44)39-29-31-50-53(54(39)58)42-16-7-10-21-49(42)59-50)51(43)34-22-25-36(26-23-34)57-46-30-28-40-38-15-6-9-20-48(38)60-55(40)52(46)41-27-24-35(32-47(41)57)33-12-3-2-4-13-33/h2-32H
• InChIKey: YPNWMIORPZTNKG-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 40.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.87
LogP ≤ 5	15.56
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 5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole (CID 140793941) is 5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole.

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

The canonical SMILES for 5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1-c1ccc(-n2c3cc(-c4ccccc4)ccc3c3c4oc5ccccc5c4ccc32)cc1.

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

The InChIKey is YPNWMIORPZTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N3O2/c1-56-43-17-11-19-45(58-44-18-8-5-14-37(44)39-29-31-50-53(54(39)58)42-16-7-10-21-49(42)59-50)51(43)34-22-25-36(26-23-34)57-46-30-28-40-38-15-6-9-20-48(38)60-55(40)52(46)41-27-24-35(32-47(41)57)33-12-3-2-4-13-33/h2-32H.

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

5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 765.87 g/mol, XLogP of 15.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-isocyanophenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 140793941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).