About 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole
3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole (PubChem CID 71234745) has the molecular formula C60H40N2OS
and a molecular weight of 837.06 g/mol. Its IUPAC name is 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole.
Molecular Properties
| Compound Name | 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole |
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| PubChem CID | 71234745 |
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| Molecular Formula | C60H40N2OS |
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| Molecular Weight | 837.06 g/mol |
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| Exact Mass | 836.29 |
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| IUPAC Name | 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole |
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| SMILES | C1=C2Sc3ccccc3C2CC(n2c3ccc(Oc4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc(-c5ccccc5)c4)cc3c3cc(-c4ccccc4)ccc32)=C1 |
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| InChI | InChI=1S/C60H40N2OS/c1-4-13-39(14-5-1)42-19-12-20-45(33-42)61-55-28-23-43(40-15-6-2-7-16-40)34-50(55)52-37-47(26-30-57(52)61)63-48-27-31-58-53(38-48)51-35-44(41-17-8-3-9-18-41)24-29-56(51)62(58)46-25-32-60-54(36-46)49-21-10-11-22-59(49)64-60/h1-35,37-38,54H,36H2 |
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| InChIKey | WCSNXSQUBRXRQM-UHFFFAOYSA-N |
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| XLogP | 16.70 |
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| TPSA | 19.09 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 | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 837.06 |
| LogP ≤ 5 | 16.70 |
| 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-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole?
The IUPAC name of 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole (CID 71234745) is 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole.
What is the SMILES notation for 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole?
The canonical SMILES for 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole is C1=C2Sc3ccccc3C2CC(n2c3ccc(Oc4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc(-c5ccccc5)c4)cc3c3cc(-c4ccccc4)ccc32)=C1.
What is the InChIKey of 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole?
The InChIKey is WCSNXSQUBRXRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2OS/c1-4-13-39(14-5-1)42-19-12-20-45(33-42)61-55-28-23-43(40-15-6-2-7-16-40)34-50(55)52-37-47(26-30-57(52)61)63-48-27-31-58-53(38-48)51-35-44(41-17-8-3-9-18-41)24-29-56(51)62(58)46-25-32-60-54(36-46)49-21-10-11-22-59(49)64-60/h1-35,37-38,54H,36H2.
What are the key properties of 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole?
3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole has a molecular weight of 837.06 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(1,9b-dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 71234745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).