About N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine
N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine (PubChem CID 89492114) has the molecular formula C66H40N2OS
and a molecular weight of 909.13 g/mol. Its IUPAC name is N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine.
Molecular Properties
| Compound Name | N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine |
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| PubChem CID | 89492114 |
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| Molecular Formula | C66H40N2OS |
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| Molecular Weight | 909.13 g/mol |
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| Exact Mass | 908.29 |
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| IUPAC Name | N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine |
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| SMILES | c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6sc7ccccc7c6c5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2cccc3oc4ccccc4c23)cc1 |
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| InChI | InChI=1S/C66H40N2OS/c1-2-13-45(14-3-1)67(61-21-12-23-63-66(61)54-20-8-10-22-62(54)69-63)46-30-25-41(26-31-46)42-27-34-59-56(37-42)57-38-43(44-29-36-65-58(39-44)53-19-9-11-24-64(53)70-65)28-35-60(57)68(59)47-32-33-52-50-17-5-4-15-48(50)49-16-6-7-18-51(49)55(52)40-47/h1-40H |
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| InChIKey | INMDMOXZGUXRCZ-UHFFFAOYSA-N |
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| XLogP | 19.31 |
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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 | 6 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 909.13 |
| LogP ≤ 5 | 19.31 |
| 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-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine?
The IUPAC name of N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine (CID 89492114) is N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine.
What is the SMILES notation for N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine?
The canonical SMILES for N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine is c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6sc7ccccc7c6c5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2cccc3oc4ccccc4c23)cc1.
What is the InChIKey of N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine?
The InChIKey is INMDMOXZGUXRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2OS/c1-2-13-45(14-3-1)67(61-21-12-23-63-66(61)54-20-8-10-22-62(54)69-63)46-30-25-41(26-31-46)42-27-34-59-56(37-42)57-38-43(44-29-36-65-58(39-44)53-19-9-11-24-64(53)70-65)28-35-60(57)68(59)47-32-33-52-50-17-5-4-15-48(50)49-16-6-7-18-51(49)55(52)40-47/h1-40H.
What are the key properties of N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine?
N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine has a molecular weight of 909.13 g/mol, XLogP of 19.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-1-amine is sourced from PubChem (CID 89492114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).