About 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole
9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole (PubChem CID 146393822) has the molecular formula C61H40F3N3
and a molecular weight of 872.01 g/mol. Its IUPAC name is 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole.
Molecular Properties
| Compound Name | 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole |
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| PubChem CID | 146393822 |
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| Molecular Formula | C61H40F3N3 |
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| Molecular Weight | 872.01 g/mol |
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| Exact Mass | 871.32 |
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| IUPAC Name | 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole |
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| SMILES | Cc1cc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)ncc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C61H40F3N3/c1-39-30-48(32-49(31-39)61(62,63)64)50-37-60(67-57-28-24-46(42-18-10-4-11-19-42)35-53(57)54-36-47(25-29-58(54)67)43-20-12-5-13-21-43)65-38-59(50)66-55-26-22-44(40-14-6-2-7-15-40)33-51(55)52-34-45(23-27-56(52)66)41-16-8-3-9-17-41/h2-38H,1H3 |
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| InChIKey | MNTPNIYVOQQWQG-UHFFFAOYSA-N |
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| XLogP | 16.94 |
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| TPSA | 22.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 872.01 |
| LogP ≤ 5 | 16.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole (CID 146393822) is 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole is Cc1cc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)ncc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole?
The InChIKey is MNTPNIYVOQQWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40F3N3/c1-39-30-48(32-49(31-39)61(62,63)64)50-37-60(67-57-28-24-46(42-18-10-4-11-19-42)35-53(57)54-36-47(25-29-58(54)67)43-20-12-5-13-21-43)65-38-59(50)66-55-26-22-44(40-14-6-2-7-15-40)33-51(55)52-34-45(23-27-56(52)66)41-16-8-3-9-17-41/h2-38H,1H3.
What are the key properties of 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole?
9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole has a molecular weight of 872.01 g/mol, XLogP of 16.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 146393822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).