About 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole (PubChem CID 129225806) has the molecular formula C63H44N2
and a molecular weight of 829.06 g/mol. Its IUPAC name is 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole.
Molecular Properties
| Compound Name | 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole |
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| PubChem CID | 129225806 |
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| Molecular Formula | C63H44N2 |
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| Molecular Weight | 829.06 g/mol |
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| Exact Mass | 828.35 |
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| IUPAC Name | 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole |
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| SMILES | CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5cc(-c6ccccc6)cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccccc7)cc6)c5)ccc43)cc21 |
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| InChI | InChI=1S/C63H44N2/c1-63(2)57-22-12-9-19-51(57)52-32-31-50(40-58(52)63)65-60-24-14-11-21-54(60)56-39-45(28-34-62(56)65)48-36-46(42-17-7-4-8-18-42)35-47(37-48)44-27-33-61-55(38-44)53-20-10-13-23-59(53)64(61)49-29-25-43(26-30-49)41-15-5-3-6-16-41/h3-40H,1-2H3 |
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| InChIKey | MKRUJYDHFFSGBA-UHFFFAOYSA-N |
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| XLogP | 16.86 |
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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 | 6 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 829.06 |
| LogP ≤ 5 | 16.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole?
The IUPAC name of 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole (CID 129225806) is 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5cc(-c6ccccc6)cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccccc7)cc6)c5)ccc43)cc21.
What is the InChIKey of 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole?
The InChIKey is MKRUJYDHFFSGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44N2/c1-63(2)57-22-12-9-19-51(57)52-32-31-50(40-58(52)63)65-60-24-14-11-21-54(60)56-39-45(28-34-62(56)65)48-36-46(42-17-7-4-8-18-42)35-47(37-48)44-27-33-61-55(38-44)53-20-10-13-23-59(53)64(61)49-29-25-43(26-30-49)41-15-5-3-6-16-41/h3-40H,1-2H3.
What are the key properties of 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole?
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole has a molecular weight of 829.06 g/mol, XLogP of 16.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 129225806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).