bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane

C29H31N2O2P — CID 121442163

IUPACbis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane
SMILESCc1cc(C)c(N2C=CN(CP(c3cccc4c3OCC4)c3cccc4c3OCC4)C2)c(C)c1
InChIInChI=1S/C29H31N2O2P/c1-20-16-21(2)27(22(3)17-20)31-13-12-30(18-31)19-34(25-8-4-6-23-10-14-32-28(23)25)26-9-5-7-24-11-15-33-29(24)26/h4-9,12-13,16-17H,10-11,14-15,18-19H2,1-3H3
InChIKeyMULOZQDLNUWHAO-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.12
Rot. Bonds5

About bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane

bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane (PubChem CID 121442163) has the molecular formula C29H31N2O2P and a molecular weight of 470.55 g/mol. Its IUPAC name is bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane.

Molecular Properties

Compound Namebis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane
PubChem CID121442163
Molecular FormulaC29H31N2O2P
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Namebis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane
SMILESCc1cc(C)c(N2C=CN(CP(c3cccc4c3OCC4)c3cccc4c3OCC4)C2)c(C)c1
InChIInChI=1S/C29H31N2O2P/c1-20-16-21(2)27(22(3)17-20)31-13-12-30(18-31)19-34(25-8-4-6-23-10-14-32-28(23)25)26-9-5-7-24-11-15-33-29(24)26/h4-9,12-13,16-17H,10-11,14-15,18-19H2,1-3H3
InChIKeyMULOZQDLNUWHAO-UHFFFAOYSA-N
XLogP5.12
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane?
The IUPAC name of bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane (CID 121442163) is bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane.
What is the SMILES notation for bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane?
The canonical SMILES for bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane is Cc1cc(C)c(N2C=CN(CP(c3cccc4c3OCC4)c3cccc4c3OCC4)C2)c(C)c1.
What is the InChIKey of bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane?
The InChIKey is MULOZQDLNUWHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2O2P/c1-20-16-21(2)27(22(3)17-20)31-13-12-30(18-31)19-34(25-8-4-6-23-10-14-32-28(23)25)26-9-5-7-24-11-15-33-29(24)26/h4-9,12-13,16-17H,10-11,14-15,18-19H2,1-3H3.
What are the key properties of bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane?
bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane has a molecular weight of 470.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydro-1-benzofuran-7-yl)-[[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]methyl]phosphane is sourced from PubChem (CID 121442163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).