1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine

C33H50FO2P — CID 170794769

IUPAC1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2C(C)(C)C
InChIInChI=1S/C33H50FO2P/c1-29(2,3)20-16-22-26(33(13,14)15)23-17-21(30(4,5)6)19-25(32(10,11)12)28(23)36-37(34)35-27(22)24(18-20)31(7,8)9/h16-19,26H,1-15H3
InChIKeyMAGVCPCEFMKJLT-UHFFFAOYSA-N
MW528.73 g/mol
LogP11.02
Rot. Bonds

About 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 170794769) has the molecular formula C33H50FO2P and a molecular weight of 528.73 g/mol. Its IUPAC name is 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID170794769
Molecular FormulaC33H50FO2P
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2C(C)(C)C
InChIInChI=1S/C33H50FO2P/c1-29(2,3)20-16-22-26(33(13,14)15)23-17-21(30(4,5)6)19-25(32(10,11)12)28(23)36-37(34)35-27(22)24(18-20)31(7,8)9/h16-19,26H,1-15H3
InChIKeyMAGVCPCEFMKJLT-UHFFFAOYSA-N
XLogP11.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
CID 6928
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
CID 8398
Tris(2,4-di-tert-butylphenyl) phosphite
CID 91601
2,2'-Ethylidenebis(4,6-di-tert-butylphenol)
CID 118899
P,P'-(Butylidenebis(2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene)) bis(P,P-ditridecyl phosphite)
CID 14440926
Tris(2,4-DI-tert-butylphenyl)phosphate
CID 14572930
Bis(2,4-di-tert-butyl-6-methyl phenyl) ethyl phosphite
CID 6850817
2,2'-Methylenebis(4,6-di-tert-butylphenyl) 2-ethylhexyl phosphite
CID 19996246
Lithium 2,2'-methylenebis(4,6-di-tert-butylphenyl)phosphate
CID 23671856
Sodium bis(2,2-methylene-bis(4,6-di-tert-butylphenyl)phosphate)
CID 23674278
1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo(d)(1,3,2)benzodioxaphosphocine
CID 86348
2,2'-Methylenebis(4,6-di-tert-butylphenol)
CID 84391

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 170794769) is 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2C(C)(C)C.
What is the InChIKey of 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is MAGVCPCEFMKJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50FO2P/c1-29(2,3)20-16-22-26(33(13,14)15)23-17-21(30(4,5)6)19-25(32(10,11)12)28(23)36-37(34)35-27(22)24(18-20)31(7,8)9/h16-19,26H,1-15H3.
What are the key properties of 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 528.73 g/mol, XLogP of 11.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7,9-pentatert-butyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 170794769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).