5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
C69H43F2N3O2 — CID 139552793
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESCC(C)(c1c(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C69H43F2N3O2/c1-69(2,74-54-23-11-3-15-44(54)45-16-4-12-24-55(45)74)66-62(40-27-31-42(70)32-28-40)58(72-52-21-9-5-19-50(52)64-56(72)37-35-48-46-17-7-13-25-60(46)75-67(48)64)39-59(63(66)41-29-33-43(71)34-30-41)73-53-22-10-6-20-51(53)65-57(73)38-36-49-47-18-8-14-26-61(47)76-68(49)65/h3-39H,1-2H3
InChIKeyGRQHARQYAGGQIE-UHFFFAOYSA-N
MW984.12 g/mol
LogP19.18
Rot. Bonds6
About 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 139552793) has the molecular formula C69H43F2N3O2 and a molecular weight of 984.12 g/mol. Its IUPAC name is 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole.
Molecular Properties
| Compound Name | 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole |
|---|---|
| PubChem CID | 139552793 |
| Molecular Formula | C69H43F2N3O2 |
| Molecular Weight | 984.12 g/mol |
| Exact Mass | 983.33 |
| IUPAC Name | 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole |
| SMILES | CC(C)(c1c(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21 |
| InChI | InChI=1S/C69H43F2N3O2/c1-69(2,74-54-23-11-3-15-44(54)45-16-4-12-24-55(45)74)66-62(40-27-31-42(70)32-28-40)58(72-52-21-9-5-19-50(52)64-56(72)37-35-48-46-17-7-13-25-60(46)75-67(48)64)39-59(63(66)41-29-33-43(71)34-30-41)73-53-22-10-6-20-51(53)65-57(73)38-36-49-47-18-8-14-26-61(47)76-68(49)65/h3-39H,1-2H3 |
| InChIKey | GRQHARQYAGGQIE-UHFFFAOYSA-N |
| XLogP | 19.18 |
| TPSA | 41.07 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 984.12 |
| LogP ≤ 5 | 19.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole (CID 139552793) is 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole is CC(C)(c1c(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is GRQHARQYAGGQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43F2N3O2/c1-69(2,74-54-23-11-3-15-44(54)45-16-4-12-24-55(45)74)66-62(40-27-31-42(70)32-28-40)58(72-52-21-9-5-19-50(52)64-56(72)37-35-48-46-17-7-13-25-60(46)75-67(48)64)39-59(63(66)41-29-33-43(71)34-30-41)73-53-22-10-6-20-51(53)65-57(73)38-36-49-47-18-8-14-26-61(47)76-68(49)65/h3-39H,1-2H3.
What are the key properties of 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?
5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 984.12 g/mol, XLogP of 19.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(4-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 139552793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139552793 — identifiers, structure, computed properties (public domain)
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