3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate

C35H40F6P3+ — CID 45044837

IUPAC3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate
SMILESCC(C)=CC[P+](C[P+](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C35H40P2.F6P/c1-30(2)25-27-36(32-17-9-5-10-18-32,33-19-11-6-12-20-33)29-37(28-26-31(3)4,34-21-13-7-14-22-34)35-23-15-8-16-24-35;1-7(2,3,4,5)6/h5-26H,27-29H2,1-4H3;/q+2;-1
InChIKeyOFLFBCJOAWWXFA-UHFFFAOYSA-N
MW667.62 g/mol
LogP11.60
Rot. Bonds10

About 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate

3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate (PubChem CID 45044837) has the molecular formula C35H40F6P3+ and a molecular weight of 667.62 g/mol. Its IUPAC name is 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate.

Molecular Properties

Compound Name3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate
PubChem CID45044837
Molecular FormulaC35H40F6P3+
Molecular Weight667.62 g/mol
Exact Mass667.22
IUPAC Name3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate
SMILESCC(C)=CC[P+](C[P+](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C35H40P2.F6P/c1-30(2)25-27-36(32-17-9-5-10-18-32,33-19-11-6-12-20-33)29-37(28-26-31(3)4,34-21-13-7-14-22-34)35-23-15-8-16-24-35;1-7(2,3,4,5)6/h5-26H,27-29H2,1-4H3;/q+2;-1
InChIKeyOFLFBCJOAWWXFA-UHFFFAOYSA-N
XLogP11.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate?
The IUPAC name of 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate (CID 45044837) is 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate.
What is the SMILES notation for 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate?
The canonical SMILES for 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate is CC(C)=CC[P+](C[P+](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate?
The InChIKey is OFLFBCJOAWWXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40P2.F6P/c1-30(2)25-27-36(32-17-9-5-10-18-32,33-19-11-6-12-20-33)29-37(28-26-31(3)4,34-21-13-7-14-22-34)35-23-15-8-16-24-35;1-7(2,3,4,5)6/h5-26H,27-29H2,1-4H3;/q+2;-1.
What are the key properties of 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate?
3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate has a molecular weight of 667.62 g/mol, XLogP of 11.60, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate is sourced from PubChem (CID 45044837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).