About N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine
N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine (PubChem CID 88899026) has the molecular formula C45H31N3OS
and a molecular weight of 661.83 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine.
Molecular Properties
| Compound Name | N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine |
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| PubChem CID | 88899026 |
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| Molecular Formula | C45H31N3OS |
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| Molecular Weight | 661.83 g/mol |
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| Exact Mass | 661.22 |
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| IUPAC Name | N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine |
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| SMILES | C/C=C\C=C/c1cc2cc(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cccc5cccnc45)cn3)ccc2s1 |
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| InChI | InChI=1S/C45H31N3OS/c1-2-3-4-12-36-28-33-27-32(20-25-43(33)50-36)40-24-23-35(29-47-40)48(41-16-7-10-31-11-9-26-46-44(31)41)34-21-18-30(19-22-34)37-14-8-15-39-38-13-5-6-17-42(38)49-45(37)39/h2-29H,1H3/b3-2-,12-4- |
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| InChIKey | USHCFBHHHNMIMQ-HLKZZCHESA-N |
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| XLogP | 13.14 |
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| TPSA | 42.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 661.83 |
| LogP ≤ 5 | 13.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Analyze N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine (CID 88899026) is N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine is C/C=C\C=C/c1cc2cc(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cccc5cccnc45)cn3)ccc2s1.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine?
The InChIKey is USHCFBHHHNMIMQ-HLKZZCHESA-N. The full InChI is InChI=1S/C45H31N3OS/c1-2-3-4-12-36-28-33-27-32(20-25-43(33)50-36)40-24-23-35(29-47-40)48(41-16-7-10-31-11-9-26-46-44(31)41)34-21-18-30(19-22-34)37-14-8-15-39-38-13-5-6-17-42(38)49-45(37)39/h2-29H,1H3/b3-2-,12-4-.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine?
N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine has a molecular weight of 661.83 g/mol, XLogP of 13.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-N-[6-[2-[(1Z,3Z)-penta-1,3-dienyl]-1-benzothiophen-5-yl]-3-pyridinyl]quinolin-8-amine is sourced from PubChem (CID 88899026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).