About 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole (PubChem CID 71248613) has the molecular formula C60H38N2OS
and a molecular weight of 835.04 g/mol. Its IUPAC name is 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole.
Molecular Properties
| Compound Name | 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole |
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| PubChem CID | 71248613 |
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| Molecular Formula | C60H38N2OS |
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| Molecular Weight | 835.04 g/mol |
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| Exact Mass | 834.27 |
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| IUPAC Name | 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole |
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| SMILES | C1=CC(c2cccc3c2sc2ccccc23)CC=C1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4cccc5c4oc4ccccc45)cc3)ccc21 |
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| InChI | InChI=1S/C60H38N2OS/c1-5-19-53-45(11-1)51-35-39(27-33-55(51)61(53)41-29-23-37(24-30-41)43-15-9-17-49-47-13-3-7-21-57(47)63-59(43)49)40-28-34-56-52(36-40)46-12-2-6-20-54(46)62(56)42-31-25-38(26-32-42)44-16-10-18-50-48-14-4-8-22-58(48)64-60(44)50/h1-25,27-36,38H,26H2 |
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| InChIKey | DOOAYLQPTDCOEE-UHFFFAOYSA-N |
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| XLogP | 17.08 |
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| TPSA | 23.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 835.04 |
| LogP ≤ 5 | 17.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole?
The IUPAC name of 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole (CID 71248613) is 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole.
What is the SMILES notation for 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole?
The canonical SMILES for 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole is C1=CC(c2cccc3c2sc2ccccc23)CC=C1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4cccc5c4oc4ccccc45)cc3)ccc21.
What is the InChIKey of 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole?
The InChIKey is DOOAYLQPTDCOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2OS/c1-5-19-53-45(11-1)51-35-39(27-33-55(51)61(53)41-29-23-37(24-30-41)43-15-9-17-49-47-13-3-7-21-57(47)63-59(43)49)40-28-34-56-52(36-40)46-12-2-6-20-54(46)62(56)42-31-25-38(26-32-42)44-16-10-18-50-48-14-4-8-22-58(48)64-60(44)50/h1-25,27-36,38H,26H2.
What are the key properties of 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole?
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole has a molecular weight of 835.04 g/mol, XLogP of 17.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)carbazole is sourced from PubChem (CID 71248613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).