About N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 145322422) has the molecular formula C56H42N4
and a molecular weight of 770.98 g/mol. Its IUPAC name is N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.
Molecular Properties
| Compound Name | N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide |
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| PubChem CID | 145322422 |
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| Molecular Formula | C56H42N4 |
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| Molecular Weight | 770.98 g/mol |
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| Exact Mass | 770.34 |
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| IUPAC Name | N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide |
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| SMILES | C=Cc1nc(-c2ccc(-c3cc(C/N=C(\N=C(/N)c4ccccc4)c4ccccc4)cc(-c4cccc(-c5ccccc5)c4)c3)c3ccccc23)c2ccccc2c1C=C |
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| InChI | InChI=1S/C56H42N4/c1-3-46-48-27-16-17-30-51(48)54(59-53(46)4-2)52-32-31-47(49-28-14-15-29-50(49)52)45-34-38(33-44(36-45)43-26-18-25-42(35-43)39-19-8-5-9-20-39)37-58-56(41-23-12-7-13-24-41)60-55(57)40-21-10-6-11-22-40/h3-36H,1-2,37H2,(H2,57,58,60) |
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| InChIKey | XCQWDRKYCSYBOI-UHFFFAOYSA-N |
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| XLogP | 13.69 |
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| TPSA | 63.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 770.98 |
| LogP ≤ 5 | 13.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The IUPAC name of N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 145322422) is N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The canonical SMILES for N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is C=Cc1nc(-c2ccc(-c3cc(C/N=C(\N=C(/N)c4ccccc4)c4ccccc4)cc(-c4cccc(-c5ccccc5)c4)c3)c3ccccc23)c2ccccc2c1C=C.
What is the InChIKey of N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The InChIKey is XCQWDRKYCSYBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4/c1-3-46-48-27-16-17-30-51(48)54(59-53(46)4-2)52-32-31-47(49-28-14-15-29-50(49)52)45-34-38(33-44(36-45)43-26-18-25-42(35-43)39-19-8-5-9-20-39)37-58-56(41-23-12-7-13-24-41)60-55(57)40-21-10-6-11-22-40/h3-36H,1-2,37H2,(H2,57,58,60).
What are the key properties of N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 770.98 g/mol, XLogP of 13.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 145322422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).