About N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine
N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine (PubChem CID 134528558) has the molecular formula C42H35FN2S2
and a molecular weight of 650.89 g/mol. Its IUPAC name is N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine.
Molecular Properties
| Compound Name | N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine |
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| PubChem CID | 134528558 |
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| Molecular Formula | C42H35FN2S2 |
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| Molecular Weight | 650.89 g/mol |
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| Exact Mass | 650.22 |
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| IUPAC Name | N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine |
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| SMILES | CN(c1cc(CC(C)(C)c2ccccc2N(C)c2cccc3c2sc2ccccc23)ccc1F)c1cccc2c1sc1ccccc12 |
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| InChI | InChI=1S/C42H35FN2S2/c1-42(2,32-17-7-8-18-34(32)44(3)35-19-11-15-30-28-13-5-9-21-38(28)46-40(30)35)26-27-23-24-33(43)37(25-27)45(4)36-20-12-16-31-29-14-6-10-22-39(29)47-41(31)36/h5-25H,26H2,1-4H3 |
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| InChIKey | VJNUARUNPNWUQV-UHFFFAOYSA-N |
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| XLogP | 12.62 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.89 |
| LogP ≤ 5 | 12.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine?
The IUPAC name of N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine (CID 134528558) is N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine.
What is the SMILES notation for N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine?
The canonical SMILES for N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine is CN(c1cc(CC(C)(C)c2ccccc2N(C)c2cccc3c2sc2ccccc23)ccc1F)c1cccc2c1sc1ccccc12.
What is the InChIKey of N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine?
The InChIKey is VJNUARUNPNWUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35FN2S2/c1-42(2,32-17-7-8-18-34(32)44(3)35-19-11-15-30-28-13-5-9-21-38(28)46-40(30)35)26-27-23-24-33(43)37(25-27)45(4)36-20-12-16-31-29-14-6-10-22-39(29)47-41(31)36/h5-25H,26H2,1-4H3.
What are the key properties of N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine?
N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine has a molecular weight of 650.89 g/mol, XLogP of 12.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine is sourced from PubChem (CID 134528558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).