About 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine
1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 143548281) has the molecular formula C50H37F3N2
and a molecular weight of 722.85 g/mol. Its IUPAC name is 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine.
Molecular Properties
| Compound Name | 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine |
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| PubChem CID | 143548281 |
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| Molecular Formula | C50H37F3N2 |
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| Molecular Weight | 722.85 g/mol |
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| Exact Mass | 722.29 |
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| IUPAC Name | 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine |
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| SMILES | Cc1ccccc1-c1ccccc1.Nc1cc(C(F)(F)F)ccc1Nc1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1 |
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| InChI | InChI=1S/C37H25F3N2.C13H12/c38-37(39,40)27-18-19-34(33(41)22-27)42-28-11-7-10-25(21-28)35-29-12-3-5-14-31(29)36(32-15-6-4-13-30(32)35)26-17-16-23-8-1-2-9-24(23)20-26;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h1-22,42H,41H2;2-10H,1H3 |
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| InChIKey | WZYKCLBYMMKEOU-UHFFFAOYSA-N |
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| XLogP | 14.49 |
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| TPSA | 38.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 722.85 |
| LogP ≤ 5 | 14.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 143548281) is 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine is Cc1ccccc1-c1ccccc1.Nc1cc(C(F)(F)F)ccc1Nc1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1.
What is the InChIKey of 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is WZYKCLBYMMKEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F3N2.C13H12/c38-37(39,40)27-18-19-34(33(41)22-27)42-28-11-7-10-25(21-28)35-29-12-3-5-14-31(29)36(32-15-6-4-13-30(32)35)26-17-16-23-8-1-2-9-24(23)20-26;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h1-22,42H,41H2;2-10H,1H3.
What are the key properties of 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 722.85 g/mol, XLogP of 14.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenylbenzene;1-N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 143548281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).