About 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene
11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene (PubChem CID 164808737) has the molecular formula C66H48
and a molecular weight of 841.11 g/mol. Its IUPAC name is 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene.
Molecular Properties
| Compound Name | 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene |
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| PubChem CID | 164808737 |
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| Molecular Formula | C66H48 |
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| Molecular Weight | 841.11 g/mol |
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| Exact Mass | 840.38 |
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| IUPAC Name | 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene |
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| SMILES | Cc1cc2ccc(C3(c4ccc(-c5ccc(C6(c7ccc8cc(C)c(C)cc8c7)c7ccccc7-c7cc8ccccc8cc76)cc5)cc4)c4ccccc4-c4ccccc43)cc2cc1C |
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| InChI | InChI=1S/C66H48/c1-41-33-49-25-31-55(37-51(49)35-43(41)3)65(61-18-10-7-15-57(61)58-16-8-11-19-62(58)65)53-27-21-45(22-28-53)46-23-29-54(30-24-46)66(56-32-26-50-34-42(2)44(4)36-52(50)38-56)63-20-12-9-17-59(63)60-39-47-13-5-6-14-48(47)40-64(60)66/h5-40H,1-4H3 |
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| InChIKey | PNABSJJKGCDQFJ-UHFFFAOYSA-N |
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| XLogP | 16.77 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 841.11 |
| LogP ≤ 5 | 16.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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Frequently Asked Questions
What is the IUPAC name of 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene?
The IUPAC name of 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene (CID 164808737) is 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene.
What is the SMILES notation for 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene?
The canonical SMILES for 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene is Cc1cc2ccc(C3(c4ccc(-c5ccc(C6(c7ccc8cc(C)c(C)cc8c7)c7ccccc7-c7cc8ccccc8cc76)cc5)cc4)c4ccccc4-c4ccccc43)cc2cc1C.
What is the InChIKey of 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene?
The InChIKey is PNABSJJKGCDQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48/c1-41-33-49-25-31-55(37-51(49)35-43(41)3)65(61-18-10-7-15-57(61)58-16-8-11-19-62(58)65)53-27-21-45(22-28-53)46-23-29-54(30-24-46)66(56-32-26-50-34-42(2)44(4)36-52(50)38-56)63-20-12-9-17-59(63)60-39-47-13-5-6-14-48(47)40-64(60)66/h5-40H,1-4H3.
What are the key properties of 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene?
11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene has a molecular weight of 841.11 g/mol, XLogP of 16.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene is sourced from PubChem (CID 164808737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).