3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride

C37H44ClP2+ — CID 54611032

IUPAC3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride
SMILESCC(C)=CC[P+](CCC[P+](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C37H44P2.ClH/c1-32(2)26-30-38(34-18-9-5-10-19-34,35-20-11-6-12-21-35)28-17-29-39(31-27-33(3)4,36-22-13-7-14-23-36)37-24-15-8-16-25-37;/h5-16,18-27H,17,28-31H2,1-4H3;1H/q+2;/p-1
InChIKeyBDKUCQGSDMOZAX-UHFFFAOYSA-M
MW586.16 g/mol
LogP5.65
Rot. Bonds12

About 3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride

3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride (PubChem CID 54611032) has the molecular formula C37H44ClP2+ and a molecular weight of 586.16 g/mol. Its IUPAC name is 3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride.

Molecular Properties

Compound Name3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride
PubChem CID54611032
Molecular FormulaC37H44ClP2+
Molecular Weight586.16 g/mol
Exact Mass585.26
IUPAC Name3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride
SMILESCC(C)=CC[P+](CCC[P+](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C37H44P2.ClH/c1-32(2)26-30-38(34-18-9-5-10-19-34,35-20-11-6-12-21-35)28-17-29-39(31-27-33(3)4,36-22-13-7-14-23-36)37-24-15-8-16-25-37;/h5-16,18-27H,17,28-31H2,1-4H3;1H/q+2;/p-1
InChIKeyBDKUCQGSDMOZAX-UHFFFAOYSA-M
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.16
LogP ≤ 55.65
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-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride?
The IUPAC name of 3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride (CID 54611032) is 3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride.
What is the SMILES notation for 3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride?
The canonical SMILES for 3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride is CC(C)=CC[P+](CCC[P+](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride?
The InChIKey is BDKUCQGSDMOZAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H44P2.ClH/c1-32(2)26-30-38(34-18-9-5-10-19-34,35-20-11-6-12-21-35)28-17-29-39(31-27-33(3)4,36-22-13-7-14-23-36)37-24-15-8-16-25-37;/h5-16,18-27H,17,28-31H2,1-4H3;1H/q+2;/p-1.
What are the key properties of 3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride?
3-methylbut-2-enyl-[3-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride has a molecular weight of 586.16 g/mol, XLogP of 5.65, 12 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-[3-methylbut-2-enyl(diphenyl)phosphaniumyl]propyl]-diphenylphosphanium chloride is sourced from PubChem (CID 54611032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).