bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate

C61H52ClF18N12P3V2-4 — CID 44631095

IUPACbis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate
SMILESCC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.CC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.Clc1ncc[n-]1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[V].[V]
InChIInChI=1S/2C29H25N5.C3H2ClN2.3F6P.2V/c2*1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;4-3-5-1-2-6-3;3*1-7(2,3,4,5)6;;/h2*3-21H,1-2H3;1-2H;;;;;/q;;4*-1;;
InChIKeyADLHXOKHBHPQOZ-UHFFFAOYSA-N
MW1525.40 g/mol
LogP21.57
Rot. Bonds12

About bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate

bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate (PubChem CID 44631095) has the molecular formula C61H52ClF18N12P3V2-4 and a molecular weight of 1525.40 g/mol. Its IUPAC name is bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate.

Molecular Properties

Compound Namebis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate
PubChem CID44631095
Molecular FormulaC61H52ClF18N12P3V2-4
Molecular Weight1525.40 g/mol
Exact Mass1524.20
IUPAC Namebis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate
SMILESCC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.CC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.Clc1ncc[n-]1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[V].[V]
InChIInChI=1S/2C29H25N5.C3H2ClN2.3F6P.2V/c2*1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;4-3-5-1-2-6-3;3*1-7(2,3,4,5)6;;/h2*3-21H,1-2H3;1-2H;;;;;/q;;4*-1;;
InChIKeyADLHXOKHBHPQOZ-UHFFFAOYSA-N
XLogP21.57
TPSA155.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.40
LogP ≤ 521.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate?
The IUPAC name of bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate (CID 44631095) is bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate.
What is the SMILES notation for bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate?
The canonical SMILES for bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate is CC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.CC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.Clc1ncc[n-]1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[V].[V].
What is the InChIKey of bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate?
The InChIKey is ADLHXOKHBHPQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H25N5.C3H2ClN2.3F6P.2V/c2*1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;4-3-5-1-2-6-3;3*1-7(2,3,4,5)6;;/h2*3-21H,1-2H3;1-2H;;;;;/q;;4*-1;;.
What are the key properties of bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate?
bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate has a molecular weight of 1525.40 g/mol, XLogP of 21.57, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis(1,1-dipyridin-2-ylethyl)pyridine);2-chloroimidazol-3-ide;bis(vanadium);trihexafluorophosphate is sourced from PubChem (CID 44631095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).