2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile
C147H86N11O3+ — CID 159578870
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccccc2C#N)cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c[n+]2-n2c3ccccc3c3ccccc32)c1.N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1-c1ccccc1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1
InChIInChI=1S/C49H28N5O.2C49H29N3O/c50-28-31-25-33(36-12-2-1-11-32(36)29-51)27-34(26-31)42-23-21-35(30-52(42)54-44-18-8-3-13-37(44)38-14-4-9-19-45(38)54)53-43-17-7-5-16-41(43)48-46(53)24-22-40-39-15-6-10-20-47(39)55-49(40)48;50-30-33-23-22-32(28-41(33)31-12-2-1-3-13-31)35-25-24-34(29-46(35)52-42-18-8-4-14-36(42)37-15-5-9-19-43(37)52)51-44-20-10-6-17-40(44)48-45(51)27-26-39-38-16-7-11-21-47(38)53-49(39)48;50-30-32-12-4-5-15-37(32)34-24-33(31-22-23-46-41(27-31)38-16-6-9-19-44(38)51(46)35-13-2-1-3-14-35)25-36(26-34)52-45-20-10-7-17-39(45)42-29-49-43(28-47(42)52)40-18-8-11-21-48(40)53-49/h1-27,30H;2*1-29H/q+1;;
InChIKeyQJQLKZZDTWDWIK-UHFFFAOYSA-N
MW2054.38 g/mol
LogP37.44
Rot. Bonds12
About 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile (PubChem CID 159578870) has the molecular formula C147H86N11O3+ and a molecular weight of 2054.38 g/mol. Its IUPAC name is 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile.
Molecular Properties
| Compound Name | 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile |
|---|---|
| PubChem CID | 159578870 |
| Molecular Formula | C147H86N11O3+ |
| Molecular Weight | 2054.38 g/mol |
| Exact Mass | 2052.69 |
| IUPAC Name | 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile |
| SMILES | N#Cc1cc(-c2ccccc2C#N)cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c[n+]2-n2c3ccccc3c3ccccc32)c1.N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1-c1ccccc1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1 |
| InChI | InChI=1S/C49H28N5O.2C49H29N3O/c50-28-31-25-33(36-12-2-1-11-32(36)29-51)27-34(26-31)42-23-21-35(30-52(42)54-44-18-8-3-13-37(44)38-14-4-9-19-45(38)54)53-43-17-7-5-16-41(43)48-46(53)24-22-40-39-15-6-10-20-47(39)55-49(40)48;50-30-33-23-22-32(28-41(33)31-12-2-1-3-13-31)35-25-24-34(29-46(35)52-42-18-8-4-14-36(42)37-15-5-9-19-43(37)52)51-44-20-10-6-17-40(44)48-45(51)27-26-39-38-16-7-11-21-47(38)53-49(39)48;50-30-32-12-4-5-15-37(32)34-24-33(31-22-23-46-41(27-31)38-16-6-9-19-44(38)51(46)35-13-2-1-3-14-35)25-36(26-34)52-45-20-10-7-17-39(45)42-29-49-43(28-47(42)52)40-18-8-11-21-48(40)53-49/h1-27,30H;2*1-29H/q+1;; |
| InChIKey | QJQLKZZDTWDWIK-UHFFFAOYSA-N |
| XLogP | 37.44 |
| TPSA | 168.04 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2054.38 |
| LogP ≤ 5 | 37.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile?
The IUPAC name of 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile (CID 159578870) is 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile.
What is the SMILES notation for 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile?
The canonical SMILES for 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile is N#Cc1cc(-c2ccccc2C#N)cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c[n+]2-n2c3ccccc3c3ccccc32)c1.N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1-c1ccccc1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1.
What is the InChIKey of 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile?
The InChIKey is QJQLKZZDTWDWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N5O.2C49H29N3O/c50-28-31-25-33(36-12-2-1-11-32(36)29-51)27-34(26-31)42-23-21-35(30-52(42)54-44-18-8-3-13-37(44)38-14-4-9-19-45(38)54)53-43-17-7-5-16-41(43)48-46(53)24-22-40-39-15-6-10-20-47(39)55-49(40)48;50-30-33-23-22-32(28-41(33)31-12-2-1-3-13-31)35-25-24-34(29-46(35)52-42-18-8-4-14-36(42)37-15-5-9-19-43(37)52)51-44-20-10-6-17-40(44)48-45(51)27-26-39-38-16-7-11-21-47(38)53-49(39)48;50-30-32-12-4-5-15-37(32)34-24-33(31-22-23-46-41(27-31)38-16-6-9-19-44(38)51(46)35-13-2-1-3-14-35)25-36(26-34)52-45-20-10-7-17-39(45)42-29-49-43(28-47(42)52)40-18-8-11-21-48(40)53-49/h1-27,30H;2*1-29H/q+1;;.
What are the key properties of 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile?
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile has a molecular weight of 2054.38 g/mol, XLogP of 37.44, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile is sourced from PubChem (CID 159578870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159578870 — identifiers, structure, computed properties (public domain)
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