About 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate
4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate (PubChem CID 158547475) has the molecular formula C46H53ClN8O4
and a molecular weight of 817.44 g/mol. Its IUPAC name is 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate.
Molecular Properties
| Compound Name | 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate |
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| PubChem CID | 158547475 |
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| Molecular Formula | C46H53ClN8O4 |
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| Molecular Weight | 817.44 g/mol |
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| Exact Mass | 816.39 |
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| IUPAC Name | 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate |
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| SMILES | Clc1ccccc1.N#COc1ccc(-c2ccc(N=C=O)cc2)cc1.NCCCCCCN.Nc1ccc(-c2ccc(N)cc2)cc1.O=C=NCCCCCCN=C=O |
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| InChI | InChI=1S/C14H8N2O2.C12H12N2.C8H12N2O2.C6H5Cl.C6H16N2/c15-9-18-14-7-3-12(4-8-14)11-1-5-13(6-2-11)16-10-17;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;11-7-9-5-3-1-2-4-6-10-8-12;7-6-4-2-1-3-5-6;7-5-3-1-2-4-6-8/h1-8H;1-8H,13-14H2;1-6H2;1-5H;1-8H2 |
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| InChIKey | HPHKOYSXMPHBEU-UHFFFAOYSA-N |
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| XLogP | 9.72 |
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| TPSA | 225.39 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 817.44 |
| LogP ≤ 5 | 9.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate?
The IUPAC name of 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate (CID 158547475) is 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate.
What is the SMILES notation for 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate?
The canonical SMILES for 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate is Clc1ccccc1.N#COc1ccc(-c2ccc(N=C=O)cc2)cc1.NCCCCCCN.Nc1ccc(-c2ccc(N)cc2)cc1.O=C=NCCCCCCN=C=O.
What is the InChIKey of 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate?
The InChIKey is HPHKOYSXMPHBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2.C12H12N2.C8H12N2O2.C6H5Cl.C6H16N2/c15-9-18-14-7-3-12(4-8-14)11-1-5-13(6-2-11)16-10-17;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;11-7-9-5-3-1-2-4-6-10-8-12;7-6-4-2-1-3-5-6;7-5-3-1-2-4-6-8/h1-8H;1-8H,13-14H2;1-6H2;1-5H;1-8H2.
What are the key properties of 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate?
4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate has a molecular weight of 817.44 g/mol, XLogP of 9.72, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate is sourced from PubChem (CID 158547475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).