12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

C62H46F2N2O2 — CID 139552925

About 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 139552925) has the molecular formula C62H46F2N2O2 and a molecular weight of 889.06 g/mol. Its IUPAC name is 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 139552925
• Molecular Formula: C62H46F2N2O2
• Molecular Weight: 889.06 g/mol
• Exact Mass: 888.35
• IUPAC Name: 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
• SMILES: CC(C)(C)c1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2F)c(C(C)(C)C)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
• InChI: InChI=1S/C62H46F2N2O2/c1-61(2,3)53-51(43-23-7-13-25-45(43)63)57(65-47-27-15-9-19-35(47)39-31-33-41-37-21-11-17-29-49(37)67-59(41)55(39)65)52(44-24-8-14-26-46(44)64)54(62(4,5)6)58(53)66-48-28-16-10-20-36(48)40-32-34-42-38-22-12-18-30-50(38)68-60(42)56(40)66/h7-34H,1-6H3
• InChIKey: OWURWTRNKHDENZ-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.06
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 139552925) is 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

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

The canonical SMILES for 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is CC(C)(C)c1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2F)c(C(C)(C)C)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.

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

The InChIKey is OWURWTRNKHDENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46F2N2O2/c1-61(2,3)53-51(43-23-7-13-25-45(43)63)57(65-47-27-15-9-19-35(47)39-31-33-41-37-21-11-17-29-49(37)67-59(41)55(39)65)52(44-24-8-14-26-46(44)64)54(62(4,5)6)58(53)66-48-28-16-10-20-36(48)40-32-34-42-38-22-12-18-30-50(38)68-60(42)56(40)66/h7-34H,1-6H3.

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

12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 889.06 g/mol, XLogP of 17.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 139552925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).