(2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane

C24H30OP+ — CID 176696326

IUPAC(2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane
SMILESCC.CC(=O)C1=C([P+](C)(C2=CC3CC3C=C2)c2ccccc2)C=CCC1
InChIInChI=1S/C22H24OP.C2H6/c1-16(23)21-10-6-7-11-22(21)24(2,19-8-4-3-5-9-19)20-13-12-17-14-18(17)15-20;1-2/h3-5,7-9,11-13,15,17-18H,6,10,14H2,1-2H3;1-2H3/q+1;
InChIKeyOZJNWPJDUWQINO-UHFFFAOYSA-N
MW365.48 g/mol
LogP6.27
Rot. Bonds4

About (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane

(2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane (PubChem CID 176696326) has the molecular formula C24H30OP+ and a molecular weight of 365.48 g/mol. Its IUPAC name is (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane.

Molecular Properties

Compound Name(2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane
PubChem CID176696326
Molecular FormulaC24H30OP+
Molecular Weight365.48 g/mol
Exact Mass365.20
IUPAC Name(2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane
SMILESCC.CC(=O)C1=C([P+](C)(C2=CC3CC3C=C2)c2ccccc2)C=CCC1
InChIInChI=1S/C22H24OP.C2H6/c1-16(23)21-10-6-7-11-22(21)24(2,19-8-4-3-5-9-19)20-13-12-17-14-18(17)15-20;1-2/h3-5,7-9,11-13,15,17-18H,6,10,14H2,1-2H3;1-2H3/q+1;
InChIKeyOZJNWPJDUWQINO-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bicyclo[4.1.0]hepta-2,4-dienyl(phenyl)methanone
CID 143087157
ethane;3-(2-methyl-1-phenylprop-1-enyl)bicyclo[4.1.0]hepta-2,4-diene
CID 143920230
cyclohepta-1,6-dien-1-yl-methyl-diphenylphosphanium
CID 155223560
methyl-(3-methylcyclohexa-1,5-dien-1-yl)-diphenylphosphanium
CID 144740709
ethane;3-phenoxybicyclo[4.1.0]hepta-2,4-diene
CID 143624707
4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane
CID 144544733
N-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]acetamide;molecular hydrogen
CID 142172537
3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate
CID 170712319
methyl-diphenyl-pyridin-4-ylphosphanium
CID 4829632
anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate
CID 145193070
ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
CID 142276351
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324

Frequently Asked Questions

What is the IUPAC name of (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane?
The IUPAC name of (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane (CID 176696326) is (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane.
What is the SMILES notation for (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane?
The canonical SMILES for (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane is CC.CC(=O)C1=C([P+](C)(C2=CC3CC3C=C2)c2ccccc2)C=CCC1.
What is the InChIKey of (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane?
The InChIKey is OZJNWPJDUWQINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24OP.C2H6/c1-16(23)21-10-6-7-11-22(21)24(2,19-8-4-3-5-9-19)20-13-12-17-14-18(17)15-20;1-2/h3-5,7-9,11-13,15,17-18H,6,10,14H2,1-2H3;1-2H3/q+1;.
What are the key properties of (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane?
(2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane has a molecular weight of 365.48 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane is sourced from PubChem (CID 176696326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).