12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

C56H34F2N2O2 — CID 139553241

About 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 139553241) has the molecular formula C56H34F2N2O2 and a molecular weight of 804.90 g/mol. Its IUPAC name is 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 139553241
• Molecular Formula: C56H34F2N2O2
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.26
• IUPAC Name: 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
• SMILES: CCc1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2F)cc(-c2ccccc2F)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
• InChI: InChI=1S/C56H34F2N2O2/c1-2-32-51(59-47-23-11-5-17-35(47)39-27-29-41-37-19-7-13-25-49(37)61-55(41)53(39)59)43(33-15-3-9-21-45(33)57)31-44(34-16-4-10-22-46(34)58)52(32)60-48-24-12-6-18-36(48)40-28-30-42-38-20-8-14-26-50(38)62-56(42)54(40)60/h3-31H,2H2,1H3
• InChIKey: RUOXSNYAGKWQFA-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 139553241) is 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

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

The canonical SMILES for 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is CCc1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2F)cc(-c2ccccc2F)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.

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

The InChIKey is RUOXSNYAGKWQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F2N2O2/c1-2-32-51(59-47-23-11-5-17-35(47)39-27-29-41-37-19-7-13-25-49(37)61-55(41)53(39)59)43(33-15-3-9-21-45(33)57)31-44(34-16-4-10-22-46(34)58)52(32)60-48-24-12-6-18-36(48)40-28-30-42-38-20-8-14-26-50(38)62-56(42)54(40)60/h3-31H,2H2,1H3.

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

12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 804.90 g/mol, XLogP of 15.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-ethyl-4,6-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 139553241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).