[2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid

C22H23N8O3P — CID 14953741

IUPAC[2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid
SMILESO=P(O)(O)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
InChIInChI=1S/C22H23N8O3P/c31-34(32,33)30-12-11-25-22(30)29-27-14-20-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)20)13-26-28-21-23-9-10-24-21/h1-8,13-14H,9-12H2,(H,25,29)(H2,23,24,28)(H2,31,32,33)/b26-13+,27-14+
InChIKeyHDFCBWRUQBLFFS-BMNRKXRESA-N
MW478.45 g/mol
LogP1.56
Rot. Bonds5

About [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid

[2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid (PubChem CID 14953741) has the molecular formula C22H23N8O3P and a molecular weight of 478.45 g/mol. Its IUPAC name is [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid
PubChem CID14953741
Molecular FormulaC22H23N8O3P
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name[2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid
SMILESO=P(O)(O)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
InChIInChI=1S/C22H23N8O3P/c31-34(32,33)30-12-11-25-22(30)29-27-14-20-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)20)13-26-28-21-23-9-10-24-21/h1-8,13-14H,9-12H2,(H,25,29)(H2,23,24,28)(H2,31,32,33)/b26-13+,27-14+
InChIKeyHDFCBWRUQBLFFS-BMNRKXRESA-N
XLogP1.56
TPSA146.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid?
The IUPAC name of [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid (CID 14953741) is [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid.
What is the SMILES notation for [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid?
The canonical SMILES for [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid is O=P(O)(O)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12.
What is the InChIKey of [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid?
The InChIKey is HDFCBWRUQBLFFS-BMNRKXRESA-N. The full InChI is InChI=1S/C22H23N8O3P/c31-34(32,33)30-12-11-25-22(30)29-27-14-20-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)20)13-26-28-21-23-9-10-24-21/h1-8,13-14H,9-12H2,(H,25,29)(H2,23,24,28)(H2,31,32,33)/b26-13+,27-14+.
What are the key properties of [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid?
[2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid has a molecular weight of 478.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylidene]hydrazinyl]-4,5-dihydroimidazol-1-yl]phosphonic acid is sourced from PubChem (CID 14953741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).