About N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide
N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide (PubChem CID 167485149) has the molecular formula C51H41N5O
and a molecular weight of 739.92 g/mol. Its IUPAC name is N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide.
Molecular Properties
| Compound Name | N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide |
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| PubChem CID | 167485149 |
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| Molecular Formula | C51H41N5O |
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| Molecular Weight | 739.92 g/mol |
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| Exact Mass | 739.33 |
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| IUPAC Name | N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide |
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| SMILES | C=C(/N=C(/N=C(\N)c1cccc(-c2c3ccccc3c(-c3ccc(N(C)C=O)c(NC)c3)c3ccccc23)c1)c1ccccc1-c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C51H41N5O/c1-34(35-17-6-4-7-18-35)54-51(45-28-15-10-23-40(45)36-19-8-5-9-20-36)55-50(52)39-22-16-21-37(31-39)48-41-24-11-13-26-43(41)49(44-27-14-12-25-42(44)48)38-29-30-47(56(3)33-57)46(32-38)53-2/h4-33,53H,1H2,2-3H3,(H2,52,54,55) |
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| InChIKey | GWQHFMVUNBSAMW-UHFFFAOYSA-N |
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| XLogP | 11.45 |
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| TPSA | 83.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 739.92 |
| LogP ≤ 5 | 11.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Analyze N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide?
The IUPAC name of N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide (CID 167485149) is N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide.
What is the SMILES notation for N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide?
The canonical SMILES for N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide is C=C(/N=C(/N=C(\N)c1cccc(-c2c3ccccc3c(-c3ccc(N(C)C=O)c(NC)c3)c3ccccc23)c1)c1ccccc1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide?
The InChIKey is GWQHFMVUNBSAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N5O/c1-34(35-17-6-4-7-18-35)54-51(45-28-15-10-23-40(45)36-19-8-5-9-20-36)55-50(52)39-22-16-21-37(31-39)48-41-24-11-13-26-43(41)49(44-27-14-12-25-42(44)48)38-29-30-47(56(3)33-57)46(32-38)53-2/h4-33,53H,1H2,2-3H3,(H2,52,54,55).
What are the key properties of N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide?
N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide has a molecular weight of 739.92 g/mol, XLogP of 11.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide is sourced from PubChem (CID 167485149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).