dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid

C84H180F6N24O18P6 — CID 173136185

IUPACdodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid
SMILESCCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F
InChIInChI=1S/12C7H14N2.6FH2O3P/c12*1-2-3-5-9-6-4-8-7-9;6*1-5(2,3)4/h12*7H,2-6H2,1H3;6*(H2,2,3,4)
InChIKeyVPBNEJVQLDBZPE-UHFFFAOYSA-N
MW2114.35 g/mol
LogP13.86
Rot. Bonds36

About dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid

dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid (PubChem CID 173136185) has the molecular formula C84H180F6N24O18P6 and a molecular weight of 2114.35 g/mol. Its IUPAC name is dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid.

Molecular Properties

Compound Namedodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid
PubChem CID173136185
Molecular FormulaC84H180F6N24O18P6
Molecular Weight2114.35 g/mol
Exact Mass2113.22
IUPAC Namedodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid
SMILESCCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F
InChIInChI=1S/12C7H14N2.6FH2O3P/c12*1-2-3-5-9-6-4-8-7-9;6*1-5(2,3)4/h12*7H,2-6H2,1H3;6*(H2,2,3,4)
InChIKeyVPBNEJVQLDBZPE-UHFFFAOYSA-N
XLogP13.86
TPSA532.38 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.35
LogP ≤ 513.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid?
The IUPAC name of dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid (CID 173136185) is dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid.
What is the SMILES notation for dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid?
The canonical SMILES for dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid is CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.
What is the InChIKey of dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid?
The InChIKey is VPBNEJVQLDBZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/12C7H14N2.6FH2O3P/c12*1-2-3-5-9-6-4-8-7-9;6*1-5(2,3)4/h12*7H,2-6H2,1H3;6*(H2,2,3,4).
What are the key properties of dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid?
dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid has a molecular weight of 2114.35 g/mol, XLogP of 13.86, 36 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(1-butyl-4,5-dihydroimidazole);fluorophosphonic acid is sourced from PubChem (CID 173136185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).