1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene

C26H29O2P — CID 151365870

IUPAC1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(-c2ccccc2)ccc1OP=O
InChIInChI=1S/C26H29O2P/c1-25(2,3)21-13-10-14-22(26(4,5)6)24(21)20-17-19(15-16-23(20)28-29-27)18-11-8-7-9-12-18/h7-17H,1-6H3
InChIKeyOPKNKAPEOHUTAV-UHFFFAOYSA-N
MW404.49 g/mol
LogP8.20
Rot. Bonds4

About 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene

1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene (PubChem CID 151365870) has the molecular formula C26H29O2P and a molecular weight of 404.49 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene
PubChem CID151365870
Molecular FormulaC26H29O2P
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(-c2ccccc2)ccc1OP=O
InChIInChI=1S/C26H29O2P/c1-25(2,3)21-13-10-14-22(26(4,5)6)24(21)20-17-19(15-16-23(20)28-29-27)18-11-8-7-9-12-18/h7-17H,1-6H3
InChIKeyOPKNKAPEOHUTAV-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 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene?
The IUPAC name of 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene (CID 151365870) is 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene.
What is the SMILES notation for 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene?
The canonical SMILES for 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene is CC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(-c2ccccc2)ccc1OP=O.
What is the InChIKey of 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene?
The InChIKey is OPKNKAPEOHUTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O2P/c1-25(2,3)21-13-10-14-22(26(4,5)6)24(21)20-17-19(15-16-23(20)28-29-27)18-11-8-7-9-12-18/h7-17H,1-6H3.
What are the key properties of 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene?
1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene 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 1,3-ditert-butyl-2-(5-phenyl-2-phosphorosooxyphenyl)benzene is sourced from PubChem (CID 151365870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).