3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole
C68H42N10O3 — CID 163809124
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole
SMILESc1ccc(-n2c3ccc(-c4cocc4-c4ccn(-c5cccc(-c6ccc7oc8c(-n9nccc9-n9cccn9)cccc8c7c6)c5)n4)cc3c3cc(-c4cnn(-c5ccc6oc7ccccc7c6c5)c4-n4cccc4)ccc32)cc1
InChIInChI=1S/C68H42N10O3/c1-2-12-47(13-3-1)76-60-23-19-45(56-40-71-77(68(56)73-31-6-7-32-73)49-22-26-64-55(39-49)50-15-4-5-18-63(50)80-64)37-52(60)53-38-46(20-24-61(53)76)57-41-79-42-58(57)59-28-34-74(72-59)48-14-8-11-43(35-48)44-21-25-65-54(36-44)51-16-9-17-62(67(51)81-65)78-66(27-30-70-78)75-33-10-29-69-75/h1-42H
InChIKeyNLSIOZDXLWZRKH-UHFFFAOYSA-N
MW1047.15 g/mol
LogP16.38
Rot. Bonds10
About 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole
3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole (PubChem CID 163809124) has the molecular formula C68H42N10O3 and a molecular weight of 1047.15 g/mol. Its IUPAC name is 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole.
Molecular Properties
| Compound Name | 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole |
|---|---|
| PubChem CID | 163809124 |
| Molecular Formula | C68H42N10O3 |
| Molecular Weight | 1047.15 g/mol |
| Exact Mass | 1046.34 |
| IUPAC Name | 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole |
| SMILES | c1ccc(-n2c3ccc(-c4cocc4-c4ccn(-c5cccc(-c6ccc7oc8c(-n9nccc9-n9cccn9)cccc8c7c6)c5)n4)cc3c3cc(-c4cnn(-c5ccc6oc7ccccc7c6c5)c4-n4cccc4)ccc32)cc1 |
| InChI | InChI=1S/C68H42N10O3/c1-2-12-47(13-3-1)76-60-23-19-45(56-40-71-77(68(56)73-31-6-7-32-73)49-22-26-64-55(39-49)50-15-4-5-18-63(50)80-64)37-52(60)53-38-46(20-24-61(53)76)57-41-79-42-58(57)59-28-34-74(72-59)48-14-8-11-43(35-48)44-21-25-65-54(36-44)51-16-9-17-62(67(51)81-65)78-66(27-30-70-78)75-33-10-29-69-75/h1-42H |
| InChIKey | NLSIOZDXLWZRKH-UHFFFAOYSA-N |
| XLogP | 16.38 |
| TPSA | 120.56 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 81 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1047.15 |
| LogP ≤ 5 | 16.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole?
The IUPAC name of 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole (CID 163809124) is 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole.
What is the SMILES notation for 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole?
The canonical SMILES for 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole is c1ccc(-n2c3ccc(-c4cocc4-c4ccn(-c5cccc(-c6ccc7oc8c(-n9nccc9-n9cccn9)cccc8c7c6)c5)n4)cc3c3cc(-c4cnn(-c5ccc6oc7ccccc7c6c5)c4-n4cccc4)ccc32)cc1.
What is the InChIKey of 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole?
The InChIKey is NLSIOZDXLWZRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N10O3/c1-2-12-47(13-3-1)76-60-23-19-45(56-40-71-77(68(56)73-31-6-7-32-73)49-22-26-64-55(39-49)50-15-4-5-18-63(50)80-64)37-52(60)53-38-46(20-24-61(53)76)57-41-79-42-58(57)59-28-34-74(72-59)48-14-8-11-43(35-48)44-21-25-65-54(36-44)51-16-9-17-62(67(51)81-65)78-66(27-30-70-78)75-33-10-29-69-75/h1-42H.
What are the key properties of 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole?
3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole has a molecular weight of 1047.15 g/mol, XLogP of 16.38, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole is sourced from PubChem (CID 163809124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163809124 — identifiers, structure, computed properties (public domain)
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