2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene

C26H29O2P — CID 150828004

IUPAC2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene
SMILESCC(C)(C)c1ccc(-c2c(OP=O)cccc2-c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H29O2P/c1-25(2,3)19-15-16-21(22(17-19)26(4,5)6)24-20(18-11-8-7-9-12-18)13-10-14-23(24)28-29-27/h7-17H,1-6H3
InChIKeyKLILNJPAJFSGRX-UHFFFAOYSA-N
MW404.49 g/mol
LogP8.20
Rot. Bonds4

About 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene

2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene (PubChem CID 150828004) has the molecular formula C26H29O2P and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene.

Molecular Properties

Compound Name2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene
PubChem CID150828004
Molecular FormulaC26H29O2P
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene
SMILESCC(C)(C)c1ccc(-c2c(OP=O)cccc2-c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H29O2P/c1-25(2,3)19-15-16-21(22(17-19)26(4,5)6)24-20(18-11-8-7-9-12-18)13-10-14-23(24)28-29-27/h7-17H,1-6H3
InChIKeyKLILNJPAJFSGRX-UHFFFAOYSA-N
XLogP8.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene?
The IUPAC name of 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene (CID 150828004) is 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene.
What is the SMILES notation for 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene?
The canonical SMILES for 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene is CC(C)(C)c1ccc(-c2c(OP=O)cccc2-c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene?
The InChIKey is KLILNJPAJFSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O2P/c1-25(2,3)19-15-16-21(22(17-19)26(4,5)6)24-20(18-11-8-7-9-12-18)13-10-14-23(24)28-29-27/h7-17H,1-6H3.
What are the key properties of 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene?
2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene has a molecular weight of 404.49 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene is sourced from PubChem (CID 150828004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).