7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole

C26H37O2P — CID 56620541

IUPAC7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole
SMILESCc1cc(C(C)(C)C)c(OP2Cc3cccc(C(C)(C)C)c3O2)c(C(C)(C)C)c1
InChIInChI=1S/C26H37O2P/c1-17-14-20(25(5,6)7)23(21(15-17)26(8,9)10)28-29-16-18-12-11-13-19(22(18)27-29)24(2,3)4/h11-15H,16H2,1-10H3
InChIKeyLBMPIILJEKSVBI-UHFFFAOYSA-N
MW412.55 g/mol
LogP8.17
Rot. Bonds2

About 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole

7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole (PubChem CID 56620541) has the molecular formula C26H37O2P and a molecular weight of 412.55 g/mol. Its IUPAC name is 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole.

Molecular Properties

Compound Name7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole
PubChem CID56620541
Molecular FormulaC26H37O2P
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole
SMILESCc1cc(C(C)(C)C)c(OP2Cc3cccc(C(C)(C)C)c3O2)c(C(C)(C)C)c1
InChIInChI=1S/C26H37O2P/c1-17-14-20(25(5,6)7)23(21(15-17)26(8,9)10)28-29-16-18-12-11-13-19(22(18)27-29)24(2,3)4/h11-15H,16H2,1-10H3
InChIKeyLBMPIILJEKSVBI-UHFFFAOYSA-N
XLogP8.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 58.17
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-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole
CID 56627500
3,9-bis(2,6-ditert-butyl-4-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 3601357
2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
CID 139724529
3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 175385087
2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole
CID 14945673
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522
chloro-(2,6-ditert-butyl-4-methylphenoxy)-dimethylsilane
CID 13254327
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol
CID 139758311
1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 140526541
1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871
1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 172720375

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole?
The IUPAC name of 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole (CID 56620541) is 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole.
What is the SMILES notation for 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole?
The canonical SMILES for 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole is Cc1cc(C(C)(C)C)c(OP2Cc3cccc(C(C)(C)C)c3O2)c(C(C)(C)C)c1.
What is the InChIKey of 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole?
The InChIKey is LBMPIILJEKSVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37O2P/c1-17-14-20(25(5,6)7)23(21(15-17)26(8,9)10)28-29-16-18-12-11-13-19(22(18)27-29)24(2,3)4/h11-15H,16H2,1-10H3.
What are the key properties of 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole?
7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole has a molecular weight of 412.55 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole is sourced from PubChem (CID 56620541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).