About N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline
N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline (PubChem CID 89492202) has the molecular formula C72H44N2OS
and a molecular weight of 985.22 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline.
Molecular Properties
| Compound Name | N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline |
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| PubChem CID | 89492202 |
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| Molecular Formula | C72H44N2OS |
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| Molecular Weight | 985.22 g/mol |
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| Exact Mass | 984.32 |
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| IUPAC Name | N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline |
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| SMILES | c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6sc7ccccc7c6c5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4oc5ccccc5c34)cc2)cc1 |
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| InChI | InChI=1S/C72H44N2OS/c1-2-13-50(14-3-1)73(52-34-27-46(28-35-52)54-21-12-23-69-72(54)61-20-8-10-22-68(61)75-69)51-32-25-45(26-33-51)47-29-38-66-63(41-47)64-42-48(49-31-40-71-65(43-49)60-19-9-11-24-70(60)76-71)30-39-67(64)74(66)53-36-37-59-57-17-5-4-15-55(57)56-16-6-7-18-58(56)62(59)44-53/h1-44H |
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| InChIKey | REDMDLCZCWBSBN-UHFFFAOYSA-N |
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| XLogP | 20.98 |
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| TPSA | 21.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 76 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 985.22 |
| LogP ≤ 5 | 20.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline?
The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline (CID 89492202) is N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline.
What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline?
The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6sc7ccccc7c6c5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4oc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline?
The InChIKey is REDMDLCZCWBSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N2OS/c1-2-13-50(14-3-1)73(52-34-27-46(28-35-52)54-21-12-23-69-72(54)61-20-8-10-22-68(61)75-69)51-32-25-45(26-33-51)47-29-38-66-63(41-47)64-42-48(49-31-40-71-65(43-49)60-19-9-11-24-70(60)76-71)30-39-67(64)74(66)53-36-37-59-57-17-5-4-15-55(57)56-16-6-7-18-58(56)62(59)44-53/h1-44H.
What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline?
N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline has a molecular weight of 985.22 g/mol, XLogP of 20.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-1-ylphenyl)-4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)-N-phenylaniline is sourced from PubChem (CID 89492202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).