[ditert-butylphosphoryl(phenyl)methyl]benzene

C21H29OP — CID 12858937

IUPAC[ditert-butylphosphoryl(phenyl)methyl]benzene
SMILESCC(C)(C)P(=O)(C(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H29OP/c1-20(2,3)23(22,21(4,5)6)19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,19H,1-6H3
InChIKeyRBTVPZQZHHULRG-UHFFFAOYSA-N
MW328.44 g/mol
LogP6.74
Rot. Bonds3

About [ditert-butylphosphoryl(phenyl)methyl]benzene

[ditert-butylphosphoryl(phenyl)methyl]benzene (PubChem CID 12858937) has the molecular formula C21H29OP and a molecular weight of 328.44 g/mol. Its IUPAC name is [ditert-butylphosphoryl(phenyl)methyl]benzene.

Molecular Properties

Compound Name[ditert-butylphosphoryl(phenyl)methyl]benzene
PubChem CID12858937
Molecular FormulaC21H29OP
Molecular Weight328.44 g/mol
Exact Mass328.20
IUPAC Name[ditert-butylphosphoryl(phenyl)methyl]benzene
SMILESCC(C)(C)P(=O)(C(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H29OP/c1-20(2,3)23(22,21(4,5)6)19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,19H,1-6H3
InChIKeyRBTVPZQZHHULRG-UHFFFAOYSA-N
XLogP6.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ditert-butylphosphoryl(phenyl)methyl]benzene?
The IUPAC name of [ditert-butylphosphoryl(phenyl)methyl]benzene (CID 12858937) is [ditert-butylphosphoryl(phenyl)methyl]benzene.
What is the SMILES notation for [ditert-butylphosphoryl(phenyl)methyl]benzene?
The canonical SMILES for [ditert-butylphosphoryl(phenyl)methyl]benzene is CC(C)(C)P(=O)(C(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of [ditert-butylphosphoryl(phenyl)methyl]benzene?
The InChIKey is RBTVPZQZHHULRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29OP/c1-20(2,3)23(22,21(4,5)6)19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,19H,1-6H3.
What are the key properties of [ditert-butylphosphoryl(phenyl)methyl]benzene?
[ditert-butylphosphoryl(phenyl)methyl]benzene has a molecular weight of 328.44 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [ditert-butylphosphoryl(phenyl)methyl]benzene is sourced from PubChem (CID 12858937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).