About 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 11061735) has the molecular formula C57H48N4
and a molecular weight of 789.04 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.
Molecular Properties
| Compound Name | 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine |
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| PubChem CID | 11061735 |
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| Molecular Formula | C57H48N4 |
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| Molecular Weight | 789.04 g/mol |
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| Exact Mass | 788.39 |
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| IUPAC Name | 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine |
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| SMILES | Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1 |
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| InChI | InChI=1S/C57H48N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-42H,1-3H3 |
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| InChIKey | DIVZFUBWFAOMCW-UHFFFAOYSA-N |
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| XLogP | 16.49 |
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| TPSA | 12.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 789.04 |
| LogP ≤ 5 | 16.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (CID 11061735) is 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is DIVZFUBWFAOMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-42H,1-3H3.
What are the key properties of 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 789.04 g/mol, XLogP of 16.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 11061735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).