1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine

C30H40N8O6P2 — CID 14953736

IUPAC1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine
SMILESCCOP(=O)(OCC)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2P(=O)(OCC)OCC)c2ccccc12
InChIInChI=1S/C30H40N8O6P2/c1-5-41-45(39,42-6-2)37-19-17-31-29(37)35-33-21-27-23-13-9-11-15-25(23)28(26-16-12-10-14-24(26)27)22-34-36-30-32-18-20-38(30)46(40,43-7-3)44-8-4/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,31,35)(H,32,36)/b33-21+,34-22+
InChIKeyAHADVOSCOJRDPV-WXGDAXOSSA-N
MW670.65 g/mol
LogP5.55
Rot. Bonds14

About 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine

1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine (PubChem CID 14953736) has the molecular formula C30H40N8O6P2 and a molecular weight of 670.65 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine
PubChem CID14953736
Molecular FormulaC30H40N8O6P2
Molecular Weight670.65 g/mol
Exact Mass670.25
IUPAC Name1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine
SMILESCCOP(=O)(OCC)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2P(=O)(OCC)OCC)c2ccccc12
InChIInChI=1S/C30H40N8O6P2/c1-5-41-45(39,42-6-2)37-19-17-31-29(37)35-33-21-27-23-13-9-11-15-25(23)28(26-16-12-10-14-24(26)27)22-34-36-30-32-18-20-38(30)46(40,43-7-3)44-8-4/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,31,35)(H,32,36)/b33-21+,34-22+
InChIKeyAHADVOSCOJRDPV-WXGDAXOSSA-N
XLogP5.55
TPSA151.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine?
The IUPAC name of 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine (CID 14953736) is 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine is CCOP(=O)(OCC)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2P(=O)(OCC)OCC)c2ccccc12.
What is the InChIKey of 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine?
The InChIKey is AHADVOSCOJRDPV-WXGDAXOSSA-N. The full InChI is InChI=1S/C30H40N8O6P2/c1-5-41-45(39,42-6-2)37-19-17-31-29(37)35-33-21-27-23-13-9-11-15-25(23)28(26-16-12-10-14-24(26)27)22-34-36-30-32-18-20-38(30)46(40,43-7-3)44-8-4/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,31,35)(H,32,36)/b33-21+,34-22+.
What are the key properties of 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine?
1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine has a molecular weight of 670.65 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-[(1-diethoxyphosphoryl-4,5-dihydroimidazol-2-yl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 14953736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).