About 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (PubChem CID 54264729) has the molecular formula C51H41N3
and a molecular weight of 695.91 g/mol. Its IUPAC name is 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.
Molecular Properties
| Compound Name | 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine |
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| PubChem CID | 54264729 |
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| Molecular Formula | C51H41N3 |
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| Molecular Weight | 695.91 g/mol |
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| Exact Mass | 695.33 |
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| IUPAC Name | 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine |
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| SMILES | c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(C5CC5)cc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C51H41N3/c1-5-13-43(14-6-1)52(44-15-7-2-8-16-44)48-31-35-50(36-32-48)54(47-29-27-42(28-30-47)41-25-23-40(24-26-41)39-21-22-39)51-37-33-49(34-38-51)53(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-20,23-39H,21-22H2 |
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| InChIKey | RFYMZVIVDOBTEL-UHFFFAOYSA-N |
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| XLogP | 14.64 |
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| TPSA | 9.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 695.91 |
| LogP ≤ 5 | 14.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (CID 54264729) is 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(C5CC5)cc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The InChIKey is RFYMZVIVDOBTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N3/c1-5-13-43(14-6-1)52(44-15-7-2-8-16-44)48-31-35-50(36-32-48)54(47-29-27-42(28-30-47)41-25-23-40(24-26-41)39-21-22-39)51-37-33-49(34-38-51)53(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-20,23-39H,21-22H2.
What are the key properties of 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine has a molecular weight of 695.91 g/mol, XLogP of 14.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 54264729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).