bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate

C20H19N4O4P — CID 91112120

IUPACbis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate
SMILESCn1ccnc1-c1ccccc1OP(=O)(O)Oc1ccccc1-c1nccn1C
InChIInChI=1S/C20H19N4O4P/c1-23-13-11-21-19(23)15-7-3-5-9-17(15)27-29(25,26)28-18-10-6-4-8-16(18)20-22-12-14-24(20)2/h3-14H,1-2H3,(H,25,26)
InChIKeyFYWPCJBSSKBQMI-UHFFFAOYSA-N
MW410.37 g/mol
LogP4.05
Rot. Bonds6

About bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate

bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate (PubChem CID 91112120) has the molecular formula C20H19N4O4P and a molecular weight of 410.37 g/mol. Its IUPAC name is bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate
PubChem CID91112120
Molecular FormulaC20H19N4O4P
Molecular Weight410.37 g/mol
Exact Mass410.11
IUPAC Namebis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate
SMILESCn1ccnc1-c1ccccc1OP(=O)(O)Oc1ccccc1-c1nccn1C
InChIInChI=1S/C20H19N4O4P/c1-23-13-11-21-19(23)15-7-3-5-9-17(15)27-29(25,26)28-18-10-6-4-8-16(18)20-22-12-14-24(20)2/h3-14H,1-2H3,(H,25,26)
InChIKeyFYWPCJBSSKBQMI-UHFFFAOYSA-N
XLogP4.05
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate?
The IUPAC name of bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate (CID 91112120) is bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate.
What is the SMILES notation for bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate?
The canonical SMILES for bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate is Cn1ccnc1-c1ccccc1OP(=O)(O)Oc1ccccc1-c1nccn1C.
What is the InChIKey of bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate?
The InChIKey is FYWPCJBSSKBQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N4O4P/c1-23-13-11-21-19(23)15-7-3-5-9-17(15)27-29(25,26)28-18-10-6-4-8-16(18)20-22-12-14-24(20)2/h3-14H,1-2H3,(H,25,26).
What are the key properties of bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate?
bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate has a molecular weight of 410.37 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate is sourced from PubChem (CID 91112120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).