About 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran
2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran (PubChem CID 59136781) has the molecular formula C62H44O
and a molecular weight of 805.00 g/mol. Its IUPAC name is 2-[9,9-dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran.
Molecular Properties
| Compound Name | 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran |
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| PubChem CID | 59136781 |
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| Molecular Formula | C62H44O |
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| Molecular Weight | 805.00 g/mol |
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| Exact Mass | 804.34 |
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| IUPAC Name | 2-[9,9-dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran |
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| SMILES | CC1(C2=C(C=CC(=C2)C3=CC4=C(C=C3)OC5=CC=CC=C54)C6=C1C=C(C=C6)C(C7=CC=C(C=C7)C8=CC=CC(=C8)C9=CC=CC=C9)C1=CC=C(C=C1)C1=CC=CC2=CC=CC=C21)C |
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| InChI | InChI=1S/C62H44O/c1-62(2)57-38-49(48-32-35-60-56(37-48)55-19-8-9-21-59(55)63-60)30-33-53(57)54-34-31-50(39-58(54)62)61(45-28-24-43(25-29-45)52-20-11-15-42-14-6-7-18-51(42)52)44-26-22-41(23-27-44)47-17-10-16-46(36-47)40-12-4-3-5-13-40/h3-39,61H,1-2H3 |
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| InChIKey | ZJWVLQCSEZVKID-UHFFFAOYSA-N |
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| XLogP | 17.30 |
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| TPSA | 13.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 63 |
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| Complexity | 1470 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 805.00 |
| LogP ≤ 5 | 17.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran?
The IUPAC name of 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran (CID 59136781) is 2-[9,9-dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran.
What is the SMILES notation for 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran?
The canonical SMILES for 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran is CC1(C2=C(C=CC(=C2)C3=CC4=C(C=C3)OC5=CC=CC=C54)C6=C1C=C(C=C6)C(C7=CC=C(C=C7)C8=CC=CC(=C8)C9=CC=CC=C9)C1=CC=C(C=C1)C1=CC=CC2=CC=CC=C21)C.
What is the InChIKey of 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran?
The InChIKey is ZJWVLQCSEZVKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44O/c1-62(2)57-38-49(48-32-35-60-56(37-48)55-19-8-9-21-59(55)63-60)30-33-53(57)54-34-31-50(39-58(54)62)61(45-28-24-43(25-29-45)52-20-11-15-42-14-6-7-18-51(42)52)44-26-22-41(23-27-44)47-17-10-16-46(36-47)40-12-4-3-5-13-40/h3-39,61H,1-2H3.
What are the key properties of 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran?
2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran has a molecular weight of 805.00 g/mol, XLogP of 17.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-Dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran is sourced from PubChem (CID 59136781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).