About 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine (PubChem CID 23593200) has the molecular formula C41H35FN2S
and a molecular weight of 606.81 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine.
Molecular Properties
| Compound Name | 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine |
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| PubChem CID | 23593200 |
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| Molecular Formula | C41H35FN2S |
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| Molecular Weight | 606.81 g/mol |
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| Exact Mass | 606.25 |
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| IUPAC Name | 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine |
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| SMILES | Cc1ccc(C(C)(C)c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1 |
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| InChI | InChI=1S/C41H35FN2S/c1-28-10-12-29(13-11-28)41(2,3)30-14-18-34(19-15-30)44(33-8-6-5-7-9-33)36-23-25-38-37-24-22-35(26-39(37)45-40(38)27-36)43(4)32-20-16-31(42)17-21-32/h5-27H,1-4H3 |
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| InChIKey | XCICWBYJJGSXGS-UHFFFAOYSA-N |
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| XLogP | 12.07 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.81 |
| LogP ≤ 5 | 12.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine (CID 23593200) is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine is Cc1ccc(C(C)(C)c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1.
What is the InChIKey of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The InChIKey is XCICWBYJJGSXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35FN2S/c1-28-10-12-29(13-11-28)41(2,3)30-14-18-34(19-15-30)44(33-8-6-5-7-9-33)36-23-25-38-37-24-22-35(26-39(37)45-40(38)27-36)43(4)32-20-16-31(42)17-21-32/h5-27H,1-4H3.
What are the key properties of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine has a molecular weight of 606.81 g/mol, XLogP of 12.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).