[(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane

C42H38BP — CID 70849123

IUPAC[(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane
SMILESC/C(CP(C)C)=C(/B(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C42H38BP/c1-32(31-44(2)3)42(39-21-19-36(20-22-39)33-13-7-4-8-14-33)43(40-27-23-37(24-28-40)34-15-9-5-10-16-34)41-29-25-38(26-30-41)35-17-11-6-12-18-35/h4-30H,31H2,1-3H3/b42-32-
InChIKeyRMAQRQKMGPDXAN-LNVYXVJNSA-N
MW584.55 g/mol
LogP10.05
Rot. Bonds9

About [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane

[(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane (PubChem CID 70849123) has the molecular formula C42H38BP and a molecular weight of 584.55 g/mol. Its IUPAC name is [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane.

Molecular Properties

Compound Name[(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane
PubChem CID70849123
Molecular FormulaC42H38BP
Molecular Weight584.55 g/mol
Exact Mass584.28
IUPAC Name[(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane
SMILESC/C(CP(C)C)=C(/B(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C42H38BP/c1-32(31-44(2)3)42(39-21-19-36(20-22-39)33-13-7-4-8-14-33)43(40-27-23-37(24-28-40)34-15-9-5-10-16-34)41-29-25-38(26-30-41)35-17-11-6-12-18-35/h4-30H,31H2,1-3H3/b42-32-
InChIKeyRMAQRQKMGPDXAN-LNVYXVJNSA-N
XLogP10.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane?
The IUPAC name of [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane (CID 70849123) is [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane.
What is the SMILES notation for [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane?
The canonical SMILES for [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane is C/C(CP(C)C)=C(/B(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane?
The InChIKey is RMAQRQKMGPDXAN-LNVYXVJNSA-N. The full InChI is InChI=1S/C42H38BP/c1-32(31-44(2)3)42(39-21-19-36(20-22-39)33-13-7-4-8-14-33)43(40-27-23-37(24-28-40)34-15-9-5-10-16-34)41-29-25-38(26-30-41)35-17-11-6-12-18-35/h4-30H,31H2,1-3H3/b42-32-.
What are the key properties of [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane?
[(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane has a molecular weight of 584.55 g/mol, XLogP of 10.05, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-bis(4-phenylphenyl)boranyl-2-methyl-3-(4-phenylphenyl)prop-2-enyl]-dimethylphosphane is sourced from PubChem (CID 70849123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).