About 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole
9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole (PubChem CID 134407060) has the molecular formula C61H42N2
and a molecular weight of 803.02 g/mol. Its IUPAC name is 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole.
Molecular Properties
| Compound Name | 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole |
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| PubChem CID | 134407060 |
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| Molecular Formula | C61H42N2 |
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| Molecular Weight | 803.02 g/mol |
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| Exact Mass | 802.33 |
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| IUPAC Name | 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole |
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| SMILES | C1=CC(n2c3ccccc3c3cccc(-c4ccc5c6cc(C7(c8ccccc8)c8ccccc8-c8ccccc87)ccc6n(-c6ccccc6)c5c4)c32)CC=C1c1ccccc1 |
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| InChI | InChI=1S/C61H42N2/c1-4-17-41(18-5-1)42-31-35-47(36-32-42)63-57-30-15-12-25-51(57)53-27-16-26-48(60(53)63)43-33-37-52-54-40-45(34-38-58(54)62(59(52)39-43)46-21-8-3-9-22-46)61(44-19-6-2-7-20-44)55-28-13-10-23-49(55)50-24-11-14-29-56(50)61/h1-35,37-40,47H,36H2 |
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| InChIKey | QRJHQBOSRPQTGH-UHFFFAOYSA-N |
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| XLogP | 15.51 |
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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 | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 803.02 |
| LogP ≤ 5 | 15.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole?
The IUPAC name of 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole (CID 134407060) is 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole.
What is the SMILES notation for 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole?
The canonical SMILES for 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole is C1=CC(n2c3ccccc3c3cccc(-c4ccc5c6cc(C7(c8ccccc8)c8ccccc8-c8ccccc87)ccc6n(-c6ccccc6)c5c4)c32)CC=C1c1ccccc1.
What is the InChIKey of 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole?
The InChIKey is QRJHQBOSRPQTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2/c1-4-17-41(18-5-1)42-31-35-47(36-32-42)63-57-30-15-12-25-51(57)53-27-16-26-48(60(53)63)43-33-37-52-54-40-45(34-38-58(54)62(59(52)39-43)46-21-8-3-9-22-46)61(44-19-6-2-7-20-44)55-28-13-10-23-49(55)50-24-11-14-29-56(50)61/h1-35,37-40,47H,36H2.
What are the key properties of 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole?
9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole has a molecular weight of 803.02 g/mol, XLogP of 15.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-[9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-1-yl]-6-(9-phenylfluoren-9-yl)carbazole is sourced from PubChem (CID 134407060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).