About [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide
[4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide (PubChem CID 102404018) has the molecular formula C32H16N4-2
and a molecular weight of 456.51 g/mol. Its IUPAC name is [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide.
Molecular Properties
| Compound Name | [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide |
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| PubChem CID | 102404018 |
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| Molecular Formula | C32H16N4-2 |
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| Molecular Weight | 456.51 g/mol |
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| Exact Mass | 456.14 |
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| IUPAC Name | [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide |
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| SMILES | [N-]=C=Nc1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(N=C=[N-])cc3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C32H16N4/c33-21-35-25-15-9-23(10-16-25)13-19-31-27-5-1-2-6-28(27)32(30-8-4-3-7-29(30)31)20-14-24-11-17-26(18-12-24)36-22-34/h1-12,15-18H/q-2 |
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| InChIKey | RLBFDHWFDHTTJJ-UHFFFAOYSA-N |
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| XLogP | 7.54 |
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| TPSA | 69.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 456.51 |
| LogP ≤ 5 | 7.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide?
The IUPAC name of [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide (CID 102404018) is [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide.
What is the SMILES notation for [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide?
The canonical SMILES for [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide is [N-]=C=Nc1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(N=C=[N-])cc3)c3ccccc23)cc1.
What is the InChIKey of [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide?
The InChIKey is RLBFDHWFDHTTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4/c33-21-35-25-15-9-23(10-16-25)13-19-31-27-5-1-2-6-28(27)32(30-8-4-3-7-29(30)31)20-14-24-11-17-26(18-12-24)36-22-34/h1-12,15-18H/q-2.
What are the key properties of [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide?
[4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide has a molecular weight of 456.51 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[10-[2-[4-(azanidylidenemethylideneamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenyl]iminomethylideneazanide is sourced from PubChem (CID 102404018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).