About 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole
9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole (PubChem CID 163662717) has the molecular formula C66H40F6N2
and a molecular weight of 975.05 g/mol. Its IUPAC name is 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole.
Molecular Properties
| Compound Name | 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole |
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| PubChem CID | 163662717 |
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| Molecular Formula | C66H40F6N2 |
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| Molecular Weight | 975.05 g/mol |
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| Exact Mass | 974.31 |
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| IUPAC Name | 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole |
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| SMILES | FC(F)(F)c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc3c(c4ccccc24)=CCCC=3)c1-c1c(C(F)(F)F)ccc(-c2cc3ccccc3c3ccccc23)c1-n1c2ccccc2c2ccccc21 |
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| InChI | InChI=1S/C66H40F6N2/c67-65(68,69)54-35-36-60(73-56-29-13-9-25-47(56)48-26-10-14-30-57(48)73)61(53-38-40-18-2-4-20-42(40)44-22-6-8-24-46(44)53)62(54)63-55(66(70,71)72)34-33-51(52-37-39-17-1-3-19-41(39)43-21-5-7-23-45(43)52)64(63)74-58-31-15-11-27-49(58)50-28-12-16-32-59(50)74/h1,3,5-38H,2,4H2 |
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| InChIKey | IVTUDTBHUILQHO-UHFFFAOYSA-N |
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| XLogP | 17.73 |
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| TPSA | 9.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 975.05 |
| LogP ≤ 5 | 17.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole?
The IUPAC name of 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole (CID 163662717) is 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole.
What is the SMILES notation for 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole?
The canonical SMILES for 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole is FC(F)(F)c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc3c(c4ccccc24)=CCCC=3)c1-c1c(C(F)(F)F)ccc(-c2cc3ccccc3c3ccccc23)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole?
The InChIKey is IVTUDTBHUILQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40F6N2/c67-65(68,69)54-35-36-60(73-56-29-13-9-25-47(56)48-26-10-14-30-57(48)73)61(53-38-40-18-2-4-20-42(40)44-22-6-8-24-46(44)53)62(54)63-55(66(70,71)72)34-33-51(52-37-39-17-1-3-19-41(39)43-21-5-7-23-45(43)52)64(63)74-58-31-15-11-27-49(58)50-28-12-16-32-59(50)74/h1,3,5-38H,2,4H2.
What are the key properties of 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole?
9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole has a molecular weight of 975.05 g/mol, XLogP of 17.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-carbazol-9-yl-2-(2,3-dihydrophenanthren-9-yl)-6-(trifluoromethyl)phenyl]-6-phenanthren-9-yl-3-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 163662717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).