2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane

C31H47P — CID 90747256

IUPAC2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane
SMILESC=Cc1ccccc1CC(C)CCC(CC)Cc1ccc(CCP(C)C(C)C(C)C)cc1
InChIInChI=1S/C31H47P/c1-8-27(15-14-25(5)22-31-13-11-10-12-30(31)9-2)23-29-18-16-28(17-19-29)20-21-32(7)26(6)24(3)4/h9-13,16-19,24-27H,2,8,14-15,20-23H2,1,3-7H3
InChIKeyZSQIBVCSJKCOBF-UHFFFAOYSA-N
MW450.69 g/mol
LogP9.26
Rot. Bonds14

About 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane

2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane (PubChem CID 90747256) has the molecular formula C31H47P and a molecular weight of 450.69 g/mol. Its IUPAC name is 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane.

Molecular Properties

Compound Name2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane
PubChem CID90747256
Molecular FormulaC31H47P
Molecular Weight450.69 g/mol
Exact Mass450.34
IUPAC Name2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane
SMILESC=Cc1ccccc1CC(C)CCC(CC)Cc1ccc(CCP(C)C(C)C(C)C)cc1
InChIInChI=1S/C31H47P/c1-8-27(15-14-25(5)22-31-13-11-10-12-30(31)9-2)23-29-18-16-28(17-19-29)20-21-32(7)26(6)24(3)4/h9-13,16-19,24-27H,2,8,14-15,20-23H2,1,3-7H3
InChIKeyZSQIBVCSJKCOBF-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane?
The IUPAC name of 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane (CID 90747256) is 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane.
What is the SMILES notation for 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane?
The canonical SMILES for 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane is C=Cc1ccccc1CC(C)CCC(CC)Cc1ccc(CCP(C)C(C)C(C)C)cc1.
What is the InChIKey of 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane?
The InChIKey is ZSQIBVCSJKCOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47P/c1-8-27(15-14-25(5)22-31-13-11-10-12-30(31)9-2)23-29-18-16-28(17-19-29)20-21-32(7)26(6)24(3)4/h9-13,16-19,24-27H,2,8,14-15,20-23H2,1,3-7H3.
What are the key properties of 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane?
2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane has a molecular weight of 450.69 g/mol, XLogP of 9.26, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-ethenylphenyl)-2-ethyl-5-methylhexyl]phenyl]ethyl-methyl-(3-methylbutan-2-yl)phosphane is sourced from PubChem (CID 90747256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).