About 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine
7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine (PubChem CID 23593089) has the molecular formula C40H31FN2S2
and a molecular weight of 622.83 g/mol. Its IUPAC name is 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine.
Molecular Properties
| Compound Name | 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine |
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| PubChem CID | 23593089 |
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| Molecular Formula | C40H31FN2S2 |
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| Molecular Weight | 622.83 g/mol |
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| Exact Mass | 622.19 |
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| IUPAC Name | 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine |
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| SMILES | Cc1ccc(N(c2ccc3c(c2)sc2cc(C)ccc23)c2ccc3c(c2)sc2cc(N(C)c4ccc(F)cc4)ccc23)c(C)c1 |
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| InChI | InChI=1S/C40H31FN2S2/c1-24-6-18-36(26(3)19-24)43(30-12-16-34-32-14-5-25(2)20-37(32)44-39(34)22-30)31-13-17-35-33-15-11-29(21-38(33)45-40(35)23-31)42(4)28-9-7-27(41)8-10-28/h5-23H,1-4H3 |
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| InChIKey | GHXNOUAVDQGOIR-UHFFFAOYSA-N |
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| XLogP | 12.72 |
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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 | 5 |
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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 | 622.83 |
| LogP ≤ 5 | 12.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine?
The IUPAC name of 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine (CID 23593089) is 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine.
What is the SMILES notation for 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine?
The canonical SMILES for 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine is Cc1ccc(N(c2ccc3c(c2)sc2cc(C)ccc23)c2ccc3c(c2)sc2cc(N(C)c4ccc(F)cc4)ccc23)c(C)c1.
What is the InChIKey of 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine?
The InChIKey is GHXNOUAVDQGOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31FN2S2/c1-24-6-18-36(26(3)19-24)43(30-12-16-34-32-14-5-25(2)20-37(32)44-39(34)22-30)31-13-17-35-33-15-11-29(21-38(33)45-40(35)23-31)42(4)28-9-7-27(41)8-10-28/h5-23H,1-4H3.
What are the key properties of 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine?
7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine has a molecular weight of 622.83 g/mol, XLogP of 12.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).