(3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium

C29H28P+ — CID 6333479

IUPAC(3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium
SMILESCc1cccc(C[P+](C/C=C/c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28P/c1-25-13-11-16-27(23-25)24-30(28-18-7-3-8-19-28,29-20-9-4-10-21-29)22-12-17-26-14-5-2-6-15-26/h2-21,23H,22,24H2,1H3/q+1/b17-12+
InChIKeyMIKSWRYZOXEJMS-SFQUDFHCSA-N
MW407.52 g/mol
LogP6.88
Rot. Bonds7

About (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium

(3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium (PubChem CID 6333479) has the molecular formula C29H28P+ and a molecular weight of 407.52 g/mol. Its IUPAC name is (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium.

Molecular Properties

Compound Name(3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium
PubChem CID6333479
Molecular FormulaC29H28P+
Molecular Weight407.52 g/mol
Exact Mass407.19
IUPAC Name(3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium
SMILESCc1cccc(C[P+](C/C=C/c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28P/c1-25-13-11-16-27(23-25)24-30(28-18-7-3-8-19-28,29-20-9-4-10-21-29)22-12-17-26-14-5-2-6-15-26/h2-21,23H,22,24H2,1H3/q+1/b17-12+
InChIKeyMIKSWRYZOXEJMS-SFQUDFHCSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl]-[(3-methylphenyl)methyl]-diphenylphosphanium;hydrobromide
CID 126957255
1-methyl-3-[(E)-4-phenylbut-1-enyl]benzene
CID 102140920
[3-[4-(3-methylphenyl)-1-phenylbut-3-enyl]phenyl]methanamine
CID 174283002
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium
CID 173397693
1-ethyl-4-[4-(3-methylphenyl)-1-phenylbut-3-enyl]benzene
CID 174285880
1,3-dimethyl-5-[4-(3-methylphenyl)-1-phenylbut-3-enyl]benzene
CID 174294452
CID 154717981
CID 154717981
3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid
CID 6734987
1-fluoro-4-[4-(3-methylphenyl)-1-phenylbut-3-enyl]benzene
CID 174351857
(3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139734585
1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164682760

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium?
The IUPAC name of (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium (CID 6333479) is (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium.
What is the SMILES notation for (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium?
The canonical SMILES for (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium is Cc1cccc(C[P+](C/C=C/c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium?
The InChIKey is MIKSWRYZOXEJMS-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H28P/c1-25-13-11-16-27(23-25)24-30(28-18-7-3-8-19-28,29-20-9-4-10-21-29)22-12-17-26-14-5-2-6-15-26/h2-21,23H,22,24H2,1H3/q+1/b17-12+.
What are the key properties of (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium?
(3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium has a molecular weight of 407.52 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl-diphenyl-[(E)-3-phenylprop-2-enyl]phosphanium is sourced from PubChem (CID 6333479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).