1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene

C24H27OP — CID 157079624

IUPAC1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene
SMILESCC(C)(C)c1cccc(CCP(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H27OP/c1-24(2,3)21-12-10-11-20(19-21)17-18-26(25,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-16,19H,17-18H2,1-3H3
InChIKeyADJNQZHZHLHSIB-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.54
Rot. Bonds5

About 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene

1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene (PubChem CID 157079624) has the molecular formula C24H27OP and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene
PubChem CID157079624
Molecular FormulaC24H27OP
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene
SMILESCC(C)(C)c1cccc(CCP(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H27OP/c1-24(2,3)21-12-10-11-20(19-21)17-18-26(25,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-16,19H,17-18H2,1-3H3
InChIKeyADJNQZHZHLHSIB-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.54
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

benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
N-(2-diphenylphosphorylethyl)-2-methylpropan-2-amine
CID 15502817
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene
CID 145400173
1,3-bis[ethyl(phenyl)phosphoryl]benzene
CID 59816903
(3-tert-butylphenyl)methoxymethylphosphonic acid
CID 126494295
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
[tert-butyl(2-phenylethyl)phosphoryl]-phenylmethanone
CID 141016492
4-(3-tert-butylphenyl)-2,2-difluorobutan-1-amine
CID 66581986
1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene
CID 162411467
5-(3-tert-butylphenyl)-2-fluoropentan-2-amine
CID 70646222
(3-tert-butylphenyl)methanesulfonamide
CID 58532418

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene?
The IUPAC name of 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene (CID 157079624) is 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene.
What is the SMILES notation for 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene?
The canonical SMILES for 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene is CC(C)(C)c1cccc(CCP(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene?
The InChIKey is ADJNQZHZHLHSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27OP/c1-24(2,3)21-12-10-11-20(19-21)17-18-26(25,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-16,19H,17-18H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene?
1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene has a molecular weight of 362.45 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene is sourced from PubChem (CID 157079624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).